GENERAL INFO

Title: /Isomer_949t Prod_949t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323445
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: -232.033666464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2062 0.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4819 -38.8468 -33.0735 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.033666464 Eh
Zero-point correction 0.099494 Eh
Thermal correction to Energy 0.103920 Eh
Thermal correction to Enthalpy 0.104864 Eh
Thermal correction to Gibbs Free Energy 0.072905 Eh
Sum of electronic and zero-point Energies -231.934172 Eh
Sum of electronic and thermal Energies -231.929746 Eh
Sum of electronic and thermal Enthalpies -231.928802 Eh
Sum of electronic and thermal Free Energies -231.960762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2062 0.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4819 -38.8468 -33.0735 0.0000 0.0000 0.0000

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