GENERAL INFO

Title: /Isomer_184 TS_184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323545
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: -231.918829368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1245 -0.3131 2.2834 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0428 -41.6444 -37.1288 1.5695 -2.0066 2.5680

JOB |

Energies

Energy Value Units
SCF Done: -231.918829368 Eh
Zero-point correction 0.093609 Eh
Thermal correction to Energy 0.099063 Eh
Thermal correction to Enthalpy 0.100007 Eh
Thermal correction to Gibbs Free Energy 0.064987 Eh
Sum of electronic and zero-point Energies -231.825220 Eh
Sum of electronic and thermal Energies -231.819766 Eh
Sum of electronic and thermal Enthalpies -231.818822 Eh
Sum of electronic and thermal Free Energies -231.853842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1245 -0.3131 2.2834 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0428 -41.6444 -37.1288 1.5695 -2.0066 2.5680

Report data Creative Commons License
This HTML file Creative Commons License