GENERAL INFO

Title: /Isomer_1359t TS_1359t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323425
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: -231.905441508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7239 2.7765 0.0000 3.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8708 -39.9459 -33.1661 -4.0558 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.905441508 Eh
Zero-point correction 0.090472 Eh
Thermal correction to Energy 0.096818 Eh
Thermal correction to Enthalpy 0.097763 Eh
Thermal correction to Gibbs Free Energy 0.061126 Eh
Sum of electronic and zero-point Energies -231.814970 Eh
Sum of electronic and thermal Energies -231.808623 Eh
Sum of electronic and thermal Enthalpies -231.807679 Eh
Sum of electronic and thermal Free Energies -231.844315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7239 2.7765 0.0000 3.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8708 -39.9459 -33.1661 -4.0558 0.0000 0.0000

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