GENERAL INFO

Title: /Isomer_178 TS_178_Path1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323565
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: -231.957990952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 2.4401 1.3131 2.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7301 -41.0495 -35.4342 1.6539 0.1896 0.4976

JOB |

Energies

Energy Value Units
SCF Done: -231.957990952 Eh
Zero-point correction 0.095688 Eh
Thermal correction to Energy 0.100373 Eh
Thermal correction to Enthalpy 0.101317 Eh
Thermal correction to Gibbs Free Energy 0.068124 Eh
Sum of electronic and zero-point Energies -231.862303 Eh
Sum of electronic and thermal Energies -231.857618 Eh
Sum of electronic and thermal Enthalpies -231.856674 Eh
Sum of electronic and thermal Free Energies -231.889867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 2.4401 1.3131 2.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7301 -41.0495 -35.4342 1.6539 0.1896 0.4976

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