ATOM INFO

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energy Value Units
SCF Done: -1163.22777196 Eh

Dipole moment

X Y Z Total
-0.8746 -0.0473 0.8525 1.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6369 -130.2719 -128.7883 0.2882 -1.7601 0.0125

JOB |

Energy Value Units
SCF Done: -1163.22777196 Eh
Zero-point correction 0.267316 Eh
Thermal correction to Energy 0.285706 Eh
Thermal correction to Enthalpy 0.286650 Eh
Thermal correction to Gibbs Free Energy 0.217243 Eh
Sum of electronic and zero-point Energies -1162.960456 Eh
Sum of electronic and thermal Energies -1162.942066 Eh
Sum of electronic and thermal Enthalpies -1162.941122 Eh
Sum of electronic and thermal Free Energies -1163.010529 Eh

Selected frequency :

Dipole moment

X Y Z Total
-0.9129 -0.0578 0.7645 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3427 -130.5543 -128.2591 0.2224 0.1674 -0.1231