GENERAL INFO

Title: /Isomer_179 TS_179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323560
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: -231.917135141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6334 2.5217 1.8913 3.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5171 -38.4064 -36.1351 2.1533 1.6907 -2.5742

JOB |

Energies

Energy Value Units
SCF Done: -231.917135141 Eh
Zero-point correction 0.094378 Eh
Thermal correction to Energy 0.099270 Eh
Thermal correction to Enthalpy 0.100215 Eh
Thermal correction to Gibbs Free Energy 0.066619 Eh
Sum of electronic and zero-point Energies -231.822757 Eh
Sum of electronic and thermal Energies -231.817865 Eh
Sum of electronic and thermal Enthalpies -231.816921 Eh
Sum of electronic and thermal Free Energies -231.850516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6334 2.5217 1.8913 3.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5171 -38.4064 -36.1351 2.1533 1.6907 -2.5742

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