GENERAL INFO

Title: /Isomer_807t Prod_807t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323460
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: -232.034347684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 -0.1833 0.1439 0.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5555 -34.5181 -37.0642 2.9897 0.1193 -0.8996

JOB |

Energies

Energy Value Units
SCF Done: -232.034347684 Eh
Zero-point correction 0.094882 Eh
Thermal correction to Energy 0.101384 Eh
Thermal correction to Enthalpy 0.102329 Eh
Thermal correction to Gibbs Free Energy 0.065066 Eh
Sum of electronic and zero-point Energies -231.939466 Eh
Sum of electronic and thermal Energies -231.932963 Eh
Sum of electronic and thermal Enthalpies -231.932019 Eh
Sum of electronic and thermal Free Energies -231.969282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 -0.1833 0.1439 0.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5555 -34.5181 -37.0642 2.9897 0.1193 -0.8996

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