GENERAL INFO

Title: /Isomer_198 TS_198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323503
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization TS
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: -231.942204619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3421 2.0927 1.4934 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0921 -39.4586 -39.4785 0.7500 -2.5790 1.8656

JOB |

Energies

Energy Value Units
SCF Done: -231.942204619 Eh
Zero-point correction 0.094459 Eh
Thermal correction to Energy 0.099751 Eh
Thermal correction to Enthalpy 0.100696 Eh
Thermal correction to Gibbs Free Energy 0.066165 Eh
Sum of electronic and zero-point Energies -231.847746 Eh
Sum of electronic and thermal Energies -231.842453 Eh
Sum of electronic and thermal Enthalpies -231.841509 Eh
Sum of electronic and thermal Free Energies -231.876039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3421 2.0927 1.4934 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0921 -39.4586 -39.4785 0.7500 -2.5790 1.8656

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