GENERAL INFO

Title: /Isomer_200 TS_200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323497
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: -231.973734476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 1.1101 -1.7113 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0144 -34.2061 -41.8253 -0.6994 0.0518 2.5211

JOB |

Energies

Energy Value Units
SCF Done: -231.973734476 Eh
Zero-point correction 0.094524 Eh
Thermal correction to Energy 0.099710 Eh
Thermal correction to Enthalpy 0.100654 Eh
Thermal correction to Gibbs Free Energy 0.066280 Eh
Sum of electronic and zero-point Energies -231.879211 Eh
Sum of electronic and thermal Energies -231.874025 Eh
Sum of electronic and thermal Enthalpies -231.873081 Eh
Sum of electronic and thermal Free Energies -231.907455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 1.1101 -1.7113 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0144 -34.2061 -41.8253 -0.6994 0.0518 2.5211

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