GENERAL INFO

Title: /Isomer_163 TS_163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323604
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: -231.948201302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7732 2.1985 0.8034 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3169 -35.2669 -35.2267 -5.5952 -1.3380 -1.4845

JOB |

Energies

Energy Value Units
SCF Done: -231.948201302 Eh
Zero-point correction 0.095099 Eh
Thermal correction to Energy 0.099818 Eh
Thermal correction to Enthalpy 0.100762 Eh
Thermal correction to Gibbs Free Energy 0.067592 Eh
Sum of electronic and zero-point Energies -231.853103 Eh
Sum of electronic and thermal Energies -231.848384 Eh
Sum of electronic and thermal Enthalpies -231.847440 Eh
Sum of electronic and thermal Free Energies -231.880609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7732 2.1985 0.8034 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3169 -35.2669 -35.2267 -5.5952 -1.3380 -1.4845

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