GENERAL INFO

Title: /Isomer_1974t 1974t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323402
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: -231.849695678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5080 1.8256 -1.1674 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5388 -37.7998 -35.0345 3.3687 -0.3605 2.5761

JOB |

Energies

Energy Value Units
SCF Done: -231.849695678 Eh
Zero-point correction 0.094669 Eh
Thermal correction to Energy 0.099751 Eh
Thermal correction to Enthalpy 0.100696 Eh
Thermal correction to Gibbs Free Energy 0.066856 Eh
Sum of electronic and zero-point Energies -231.755027 Eh
Sum of electronic and thermal Energies -231.749944 Eh
Sum of electronic and thermal Enthalpies -231.749000 Eh
Sum of electronic and thermal Free Energies -231.782840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5080 1.8256 -1.1674 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5388 -37.7998 -35.0345 3.3687 -0.3605 2.5761

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