l716.thermoprops

Gaussian log

Table 323. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl716.thermoprops
nameThermochemistry properties
repeat*
pattern\s*E\s\(Thermal\).*
endPattern\s*
endPattern2~
endOffset1
xml:basel716/thermochemistry/l716.thermoprops.xml


Comment. 

                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   62.119             26.952             91.823
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             40.866
 Rotational               0.889              2.981             29.827
 Vibrational             60.342             20.991             19.753
 Vibration  1             0.596              1.976              4.623
 Vibration  2             0.599              1.967              4.075
 Vibration  9             0.974              1.000              0.425
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.125789D-25        -25.900357        -59.637776
 Total V=0       0.116124D+17         16.064923         36.990851
 Vib (Bot)       0.121941D-39        -39.913852        -91.905040
 Vib (Bot)  1    0.374552D+01          0.573512          1.320560
 Vib (Bot)  2    0.283089D+01          0.451922          1.040590
 Vib (Bot)  9    0.239087D+00         -0.621444         -1.430927
 Vib (V=0)       0.112571D+03          2.051428          4.723587
 Vib (V=0)  1    0.427875D+01          0.631316          1.453660
 Vib (V=0)  2    0.337470D+01          0.528235          1.216307
 Vib (V=0)  9    0.105422D+01          0.022932          0.052804
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.700372D+08          7.845328         18.064536
 Rotational      0.736438D+06          5.867136         13.509580
 
  

Input. 

                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   30.180              6.417             44.475
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             34.261
 Rotational               0.889              2.981             10.138
 Vibrational             28.402              0.455              0.076
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.145771D-12        -12.836328        -29.556739
 Total V=0       0.929180D+08          7.968100         18.347228
 Vib (Bot)       0.157650D-20        -20.802307        -47.899081
 Vib (V=0)       0.100490D+01          0.002122          0.004885
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.252295D+07          6.401908         14.740939
 Rotational      0.366497D+02          1.564070          3.601404
  

Output text. 

<comment class="example.output" id="l716.thermoprops">
    <module cmlx:templateRef="l716.thermoprops">
      <list cmlx:templateRef="total">
        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">30.18</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.total">6.417</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.total">44.475</scalar>
      </list>
      <list cmlx:templateRef="elect">
        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.0</scalar>
      </list>
      <list cmlx:templateRef="trans">
        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.trans">34.261</scalar>
      </list>
      <list cmlx:templateRef="rot">
        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.rot">10.138</scalar>
      </list>
      <list cmlx:templateRef="totalbot">
        <scalar dataType="xsd:double" dictRef="cc:q.total">1.45771E-13</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.total">-12.836328</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-29.556739</scalar>
      </list>
      <list cmlx:templateRef="totalv0">
        <scalar dataType="xsd:double" dictRef="cc:q.v0">9.2918E7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.v0">7.9681</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">18.347228</scalar>
      </list>
      <list cmlx:templateRef="elect">
        <scalar dataType="xsd:double" dictRef="cc:q.elect">1.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.0</scalar>
      </list>
      <list cmlx:templateRef="trans">
        <scalar dataType="xsd:double" dictRef="cc:q.trans">2522950.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.trans">6.401908</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">14.740939</scalar>
      </list>
      <list cmlx:templateRef="rot">
        <scalar dataType="xsd:double" dictRef="cc:q.rot">36.6497</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.rot">1.56407</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">3.601404</scalar>
      </list>
    </module>
  </comment>