ATOM INFO

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energy Value Units
SCF Done: -114.500629342 Eh
low model 0.000892815259 Eh
high model -114.500629341827 Eh
low real 0.003089316903 Eh
Oniom : Extrapolated energy -114.498432840183 Eh

Dipole moment

X Y Z Total
1.8910 1.4626 0.0000 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2366 -11.1344 -11.4698 -1.0230 0.0000 0.0000

JOB |

Energy Value Units
SCF Done: -114.500629342 Eh
low model 0.000892815259 Eh
high model -114.500629341827 Eh
low real 0.003089316903 Eh
Oniom : Extrapolated energy -114.498432840183 Eh
Zero-point correction 0.056214 Eh
Thermal correction to Energy 0.059985 Eh
Thermal correction to Enthalpy 0.060929 Eh
Thermal correction to Gibbs Free Energy 0.031255 Eh
Sum of electronic and zero-point Energies -114.442219 Eh
Sum of electronic and thermal Energies -114.438448 Eh
Sum of electronic and thermal Enthalpies -114.437504 Eh
Sum of electronic and thermal Free Energies -114.467178 Eh

Selected frequency :

Dipole moment

X Y Z Total
1.7744 1.2917 0.0000 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1085 -11.3369 -11.3713 -0.9121 0.0000 0.0000