GENERAL INFO

Title: /Isomer_183 TS_183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323548
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: -231.918494156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -3.0879 1.8835 4.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6719 -40.0978 -35.3040 4.4687 -1.4353 2.7867

JOB |

Energies

Energy Value Units
SCF Done: -231.918494156 Eh
Zero-point correction 0.093088 Eh
Thermal correction to Energy 0.098681 Eh
Thermal correction to Enthalpy 0.099625 Eh
Thermal correction to Gibbs Free Energy 0.064581 Eh
Sum of electronic and zero-point Energies -231.825406 Eh
Sum of electronic and thermal Energies -231.819813 Eh
Sum of electronic and thermal Enthalpies -231.818869 Eh
Sum of electronic and thermal Free Energies -231.853913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -3.0879 1.8835 4.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6719 -40.0978 -35.3040 4.4687 -1.4353 2.7867

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