GENERAL INFO

Title: /Isomer_185 TS_185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323542
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: -231.903188631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8724 0.7150 -0.0630 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3859 -34.5758 -37.4409 -1.8975 2.4506 2.4532

JOB |

Energies

Energy Value Units
SCF Done: -231.903188631 Eh
Zero-point correction 0.093593 Eh
Thermal correction to Energy 0.098982 Eh
Thermal correction to Enthalpy 0.099927 Eh
Thermal correction to Gibbs Free Energy 0.065226 Eh
Sum of electronic and zero-point Energies -231.809595 Eh
Sum of electronic and thermal Energies -231.804206 Eh
Sum of electronic and thermal Enthalpies -231.803262 Eh
Sum of electronic and thermal Free Energies -231.837963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8724 0.7150 -0.0630 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3859 -34.5758 -37.4409 -1.8975 2.4506 2.4532

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