GENERAL INFO

Title: /Isomer_1457t 1457t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323423
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: -231.944785617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5656 -3.1839 0.1052 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5676 -42.0364 -36.6595 -1.3871 1.0382 1.3028

JOB |

Energies

Energy Value Units
SCF Done: -231.944785617 Eh
Zero-point correction 0.096014 Eh
Thermal correction to Energy 0.101628 Eh
Thermal correction to Enthalpy 0.102573 Eh
Thermal correction to Gibbs Free Energy 0.067459 Eh
Sum of electronic and zero-point Energies -231.848771 Eh
Sum of electronic and thermal Energies -231.843157 Eh
Sum of electronic and thermal Enthalpies -231.842213 Eh
Sum of electronic and thermal Free Energies -231.877326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5656 -3.1839 0.1052 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5676 -42.0364 -36.6595 -1.3871 1.0382 1.3028

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