GENERAL INFO

Title: /Isomer_197 TS_197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323506
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: -231.913973805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 -2.3747 1.5612 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1823 -40.4331 -38.2679 -1.4611 -1.1168 -0.8555

JOB |

Energies

Energy Value Units
SCF Done: -231.913973805 Eh
Zero-point correction 0.093508 Eh
Thermal correction to Energy 0.099228 Eh
Thermal correction to Enthalpy 0.100172 Eh
Thermal correction to Gibbs Free Energy 0.064727 Eh
Sum of electronic and zero-point Energies -231.820466 Eh
Sum of electronic and thermal Energies -231.814746 Eh
Sum of electronic and thermal Enthalpies -231.813802 Eh
Sum of electronic and thermal Free Energies -231.849247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 -2.3747 1.5612 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1823 -40.4331 -38.2679 -1.4611 -1.1168 -0.8555

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