GENERAL INFO

Title: /Isomer_160 Prod_160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323612
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: -232.000976182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7243 0.8894 2.4117 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4273 -32.2777 -39.0619 0.2329 4.1346 0.2399

JOB |

Energies

Energy Value Units
SCF Done: -232.000976182 Eh
Zero-point correction 0.097285 Eh
Thermal correction to Energy 0.102094 Eh
Thermal correction to Enthalpy 0.103038 Eh
Thermal correction to Gibbs Free Energy 0.069702 Eh
Sum of electronic and zero-point Energies -231.903692 Eh
Sum of electronic and thermal Energies -231.898882 Eh
Sum of electronic and thermal Enthalpies -231.897938 Eh
Sum of electronic and thermal Free Energies -231.931274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7243 0.8894 2.4117 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4273 -32.2777 -39.0619 0.2329 4.1346 0.2399

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