GENERAL INFO

Title: /Isomer_828t TS_828t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323458
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: -231.924042807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4226 0.5431 1.8255 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2390 -35.2839 -36.7687 -1.3518 -1.4328 -1.8721

JOB |

Energies

Energy Value Units
SCF Done: -231.924042807 Eh
Zero-point correction 0.092774 Eh
Thermal correction to Energy 0.098607 Eh
Thermal correction to Enthalpy 0.099552 Eh
Thermal correction to Gibbs Free Energy 0.063949 Eh
Sum of electronic and zero-point Energies -231.831269 Eh
Sum of electronic and thermal Energies -231.825435 Eh
Sum of electronic and thermal Enthalpies -231.824491 Eh
Sum of electronic and thermal Free Energies -231.860094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4226 0.5431 1.8255 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2390 -35.2839 -36.7687 -1.3518 -1.4328 -1.8720

Report data Creative Commons License
This HTML file Creative Commons License