GENERAL INFO

Title: /Isomer_1034t Prod_1034t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323436
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: -231.968130111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5879 2.1111 1.2778 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9764 -36.4918 -37.3635 2.9291 0.9988 -2.8107

JOB |

Energies

Energy Value Units
SCF Done: -231.968130111 Eh
Zero-point correction 0.096979 Eh
Thermal correction to Energy 0.102186 Eh
Thermal correction to Enthalpy 0.103130 Eh
Thermal correction to Gibbs Free Energy 0.068921 Eh
Sum of electronic and zero-point Energies -231.871151 Eh
Sum of electronic and thermal Energies -231.865944 Eh
Sum of electronic and thermal Enthalpies -231.865000 Eh
Sum of electronic and thermal Free Energies -231.899209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5879 2.1111 1.2778 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9764 -36.4918 -37.3635 2.9291 0.9988 -2.8107

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