GENERAL INFO

Title: /Isomer_189 TS_189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323530
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: -231.954793137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8971 0.0000 -2.2684 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1227 -33.2293 -37.4333 0.0000 4.9782 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.954793137 Eh
Zero-point correction 0.094847 Eh
Thermal correction to Energy 0.099995 Eh
Thermal correction to Enthalpy 0.100939 Eh
Thermal correction to Gibbs Free Energy 0.066729 Eh
Sum of electronic and zero-point Energies -231.859946 Eh
Sum of electronic and thermal Energies -231.854798 Eh
Sum of electronic and thermal Enthalpies -231.853854 Eh
Sum of electronic and thermal Free Energies -231.888064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8971 0.0000 -2.2684 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1227 -33.2293 -37.4333 0.0000 4.9782 0.0000

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