GENERAL INFO

Title: /Isomer_178 TS_178_Path2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323564
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: -231.952351711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5585 -0.0812 1.8218 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8412 -36.7902 -37.8748 1.8868 0.3383 -1.8213

JOB |

Energies

Energy Value Units
SCF Done: -231.952351711 Eh
Zero-point correction 0.096300 Eh
Thermal correction to Energy 0.100881 Eh
Thermal correction to Enthalpy 0.101825 Eh
Thermal correction to Gibbs Free Energy 0.068790 Eh
Sum of electronic and zero-point Energies -231.856052 Eh
Sum of electronic and thermal Energies -231.851471 Eh
Sum of electronic and thermal Enthalpies -231.850527 Eh
Sum of electronic and thermal Free Energies -231.883562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5585 -0.0812 1.8218 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8412 -36.7902 -37.8748 1.8868 0.3383 -1.8213

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