GENERAL INFO

Title: /Isomer_1086t Prod_1086t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323433
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: -231.964353961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 0.1701 -0.4868 0.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7663 -32.7264 -39.2180 -1.9513 -0.0739 2.2933

JOB |

Energies

Energy Value Units
SCF Done: -231.964353961 Eh
Zero-point correction 0.095956 Eh
Thermal correction to Energy 0.101445 Eh
Thermal correction to Enthalpy 0.102390 Eh
Thermal correction to Gibbs Free Energy 0.067656 Eh
Sum of electronic and zero-point Energies -231.868398 Eh
Sum of electronic and thermal Energies -231.862909 Eh
Sum of electronic and thermal Enthalpies -231.861964 Eh
Sum of electronic and thermal Free Energies -231.896698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 0.1701 -0.4868 0.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7663 -32.7264 -39.2180 -1.9514 -0.0739 2.2933

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