GENERAL INFO

Title: /New_Isomers_of_benzene 100a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323396
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: -232.004174108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1021 1.5538 -1.7367 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2646 -32.8963 -42.1190 0.7937 -0.2151 1.8204

JOB |

Energies

Energy Value Units
SCF Done: -232.004174108 Eh
Zero-point correction 0.096516 Eh
Thermal correction to Energy 0.101920 Eh
Thermal correction to Enthalpy 0.102864 Eh
Thermal correction to Gibbs Free Energy 0.068210 Eh
Sum of electronic and zero-point Energies -231.907658 Eh
Sum of electronic and thermal Energies -231.902254 Eh
Sum of electronic and thermal Enthalpies -231.901310 Eh
Sum of electronic and thermal Free Energies -231.935965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1021 1.5538 -1.7367 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2646 -32.8963 -42.1190 0.7937 -0.2151 1.8204

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