GENERAL INFO

Title: /def2SVP/wB97X B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321879
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RwB97X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C3H NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -347.679890491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7958 -42.7958 -34.9395 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.679890491 Eh
Zero-point correction 0.153191 Eh
Thermal correction to Energy 0.159130 Eh
Thermal correction to Enthalpy 0.160074 Eh
Thermal correction to Gibbs Free Energy 0.124705 Eh
Sum of electronic and zero-point Energies -347.526699 Eh
Sum of electronic and thermal Energies -347.520760 Eh
Sum of electronic and thermal Enthalpies -347.519816 Eh
Sum of electronic and thermal Free Energies -347.555186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7958 -42.7958 -34.9395 -0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License