GENERAL INFO

Title: /Isomer_1189t Prod_1189t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323430
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: -232.017155597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 0.8044 0.0040 0.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6933 -34.7774 -39.7827 -0.3440 1.0407 -1.7430

JOB |

Energies

Energy Value Units
SCF Done: -232.017155597 Eh
Zero-point correction 0.095507 Eh
Thermal correction to Energy 0.101391 Eh
Thermal correction to Enthalpy 0.102336 Eh
Thermal correction to Gibbs Free Energy 0.066405 Eh
Sum of electronic and zero-point Energies -231.921649 Eh
Sum of electronic and thermal Energies -231.915764 Eh
Sum of electronic and thermal Enthalpies -231.914820 Eh
Sum of electronic and thermal Free Energies -231.950750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 0.8044 0.0040 0.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6933 -34.7774 -39.7827 -0.3440 1.0407 -1.7430

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