GENERAL INFO

Title: /Me_radical_addn/Benzene benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305785
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -231.828039430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8099 -32.8093 -40.6219 0.0001 0.0025 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -231.828039430 Eh
Zero-point correction 0.100755 Eh
Thermal correction to Energy 0.105155 Eh
Thermal correction to Enthalpy 0.106100 Eh
Thermal correction to Gibbs Free Energy 0.073263 Eh
Sum of electronic and zero-point Energies -231.727284 Eh
Sum of electronic and thermal Energies -231.722884 Eh
Sum of electronic and thermal Enthalpies -231.721940 Eh
Sum of electronic and thermal Free Energies -231.754776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8099 -32.8093 -40.6219 0.0001 0.0025 -0.0050

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