GENERAL INFO

Title: /Isomer_195 TS_195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323512
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: -231.936750534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9123 -0.5442 -0.6763 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0822 -30.9262 -41.2808 -2.3626 0.0732 1.5981

JOB |

Energies

Energy Value Units
SCF Done: -231.936750534 Eh
Zero-point correction 0.094834 Eh
Thermal correction to Energy 0.099942 Eh
Thermal correction to Enthalpy 0.100887 Eh
Thermal correction to Gibbs Free Energy 0.066851 Eh
Sum of electronic and zero-point Energies -231.841916 Eh
Sum of electronic and thermal Energies -231.836808 Eh
Sum of electronic and thermal Enthalpies -231.835864 Eh
Sum of electronic and thermal Free Energies -231.869899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9123 -0.5442 -0.6763 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0822 -30.9262 -41.2808 -2.3626 0.0732 1.5981

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