GENERAL INFO

Title: /Isomer_196 196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323510
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: -231.973076108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 0.5716 -0.0975 0.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9015 -36.4196 -39.1053 0.9690 0.8602 1.9102

JOB |

Energies

Energy Value Units
SCF Done: -231.973076108 Eh
Zero-point correction 0.096028 Eh
Thermal correction to Energy 0.101775 Eh
Thermal correction to Enthalpy 0.102719 Eh
Thermal correction to Gibbs Free Energy 0.067247 Eh
Sum of electronic and zero-point Energies -231.877048 Eh
Sum of electronic and thermal Energies -231.871301 Eh
Sum of electronic and thermal Enthalpies -231.870357 Eh
Sum of electronic and thermal Free Energies -231.905829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 0.5716 -0.0975 0.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9015 -36.4196 -39.1053 0.9690 0.8602 1.9102

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