GENERAL INFO

Title: /Isomer_170 TS_170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323586
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: -231.893890623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1436 -3.9157 -1.1401 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1921 -39.4334 -40.5982 0.5255 -0.3332 -1.6094

JOB |

Energies

Energy Value Units
SCF Done: -231.893890623 Eh
Zero-point correction 0.095160 Eh
Thermal correction to Energy 0.099818 Eh
Thermal correction to Enthalpy 0.100762 Eh
Thermal correction to Gibbs Free Energy 0.067661 Eh
Sum of electronic and zero-point Energies -231.798731 Eh
Sum of electronic and thermal Energies -231.794073 Eh
Sum of electronic and thermal Enthalpies -231.793129 Eh
Sum of electronic and thermal Free Energies -231.826229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1436 -3.9157 -1.1401 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1921 -39.4334 -40.5982 0.5255 -0.3332 -1.6094

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