GENERAL INFO

Title: /Isomer_164 TS_164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323601
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: -231.952478762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 -2.5564 0.1630 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9340 -43.4099 -34.1005 4.3131 0.3938 1.1607

JOB |

Energies

Energy Value Units
SCF Done: -231.952478762 Eh
Zero-point correction 0.096557 Eh
Thermal correction to Energy 0.100887 Eh
Thermal correction to Enthalpy 0.101832 Eh
Thermal correction to Gibbs Free Energy 0.069245 Eh
Sum of electronic and zero-point Energies -231.855922 Eh
Sum of electronic and thermal Energies -231.851591 Eh
Sum of electronic and thermal Enthalpies -231.850647 Eh
Sum of electronic and thermal Free Energies -231.883234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 -2.5564 0.1630 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9340 -43.4099 -34.1005 4.3131 0.3938 1.1607

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