GENERAL INFO

Title: /Isomer_198 198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323504
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: -231.971058813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 0.5135 -0.2675 0.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9984 -35.9800 -39.8286 0.5884 0.1635 0.9425

JOB |

Energies

Energy Value Units
SCF Done: -231.971058813 Eh
Zero-point correction 0.095869 Eh
Thermal correction to Energy 0.101514 Eh
Thermal correction to Enthalpy 0.102458 Eh
Thermal correction to Gibbs Free Energy 0.067423 Eh
Sum of electronic and zero-point Energies -231.875190 Eh
Sum of electronic and thermal Energies -231.869545 Eh
Sum of electronic and thermal Enthalpies -231.868601 Eh
Sum of electronic and thermal Free Energies -231.903636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 0.5135 -0.2675 0.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9984 -35.9800 -39.8286 0.5884 0.1635 0.9425

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