GENERAL INFO

Title: /Isomer_171 TS_171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323583
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -231.961405146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6452 1.9243 0.0000 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6675 -35.3013 -35.3246 -3.3028 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.961405146 Eh
Zero-point correction 0.096244 Eh
Thermal correction to Energy 0.100734 Eh
Thermal correction to Enthalpy 0.101678 Eh
Thermal correction to Gibbs Free Energy 0.068908 Eh
Sum of electronic and zero-point Energies -231.865161 Eh
Sum of electronic and thermal Energies -231.860671 Eh
Sum of electronic and thermal Enthalpies -231.859727 Eh
Sum of electronic and thermal Free Energies -231.892497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6452 1.9243 0.0000 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6675 -35.3013 -35.3246 -3.3028 0.0000 0.0000

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