GENERAL INFO

Title: /Isomer_169 TS_169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323589
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: -231.938484394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2429 2.7722 -0.9995 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1573 -41.3848 -34.6999 3.8873 -1.9378 2.2326

JOB |

Energies

Energy Value Units
SCF Done: -231.938484394 Eh
Zero-point correction 0.095949 Eh
Thermal correction to Energy 0.100502 Eh
Thermal correction to Enthalpy 0.101446 Eh
Thermal correction to Gibbs Free Energy 0.068483 Eh
Sum of electronic and zero-point Energies -231.842535 Eh
Sum of electronic and thermal Energies -231.837983 Eh
Sum of electronic and thermal Enthalpies -231.837039 Eh
Sum of electronic and thermal Free Energies -231.870002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2429 2.7722 -0.9995 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1573 -41.3848 -34.6999 3.8873 -1.9378 2.2326

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