GENERAL INFO

Title: /Isomer_1962t Prod_1962t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323403
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -231.981487524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 0.1249 0.0883 0.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5639 -37.5037 -37.3114 2.2502 1.4001 0.6705

JOB |

Energies

Energy Value Units
SCF Done: -231.981487524 Eh
Zero-point correction 0.095613 Eh
Thermal correction to Energy 0.101379 Eh
Thermal correction to Enthalpy 0.102324 Eh
Thermal correction to Gibbs Free Energy 0.067041 Eh
Sum of electronic and zero-point Energies -231.885874 Eh
Sum of electronic and thermal Energies -231.880108 Eh
Sum of electronic and thermal Enthalpies -231.879164 Eh
Sum of electronic and thermal Free Energies -231.914447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 0.1250 0.0883 0.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5639 -37.5037 -37.3114 2.2502 1.4001 0.6705

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