GENERAL INFO

Title: /Isomer_162 162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323608
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -231.991534565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6373 1.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6870 -31.7603 -37.0284 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.991534565 Eh
Zero-point correction 0.099339 Eh
Thermal correction to Energy 0.104016 Eh
Thermal correction to Enthalpy 0.104960 Eh
Thermal correction to Gibbs Free Energy 0.072411 Eh
Sum of electronic and zero-point Energies -231.892195 Eh
Sum of electronic and thermal Energies -231.887519 Eh
Sum of electronic and thermal Enthalpies -231.886575 Eh
Sum of electronic and thermal Free Energies -231.919124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6373 1.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6870 -31.7603 -37.0284 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License