GENERAL INFO

Title: /631Gd/B97D3 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321669
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.800346978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9716 -0.2472 -0.0000 1.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6117 -34.5889 -42.5498 2.0109 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.800346978 Eh
Zero-point correction 0.148461 Eh
Thermal correction to Energy 0.155199 Eh
Thermal correction to Enthalpy 0.156143 Eh
Thermal correction to Gibbs Free Energy 0.118197 Eh
Sum of electronic and zero-point Energies -347.651886 Eh
Sum of electronic and thermal Energies -347.645148 Eh
Sum of electronic and thermal Enthalpies -347.644204 Eh
Sum of electronic and thermal Free Energies -347.682150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9716 -0.2472 -0.0000 1.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6117 -34.5889 -42.5498 2.0109 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License