GENERAL INFO

Title: /Isomer_842t Prod_842t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323454
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: -231.996851552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 -0.6892 -2.0445 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4945 -33.5290 -37.5786 2.6265 5.1360 -1.1976

JOB |

Energies

Energy Value Units
SCF Done: -231.996851552 Eh
Zero-point correction 0.095480 Eh
Thermal correction to Energy 0.101431 Eh
Thermal correction to Enthalpy 0.102376 Eh
Thermal correction to Gibbs Free Energy 0.066342 Eh
Sum of electronic and zero-point Energies -231.901371 Eh
Sum of electronic and thermal Energies -231.895420 Eh
Sum of electronic and thermal Enthalpies -231.894476 Eh
Sum of electronic and thermal Free Energies -231.930509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 -0.6892 -2.0445 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4945 -33.5290 -37.5786 2.6265 5.1360 -1.1976

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