GENERAL INFO

Title: /Isomer_195 195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323513
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
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: -231.964353203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7508 0.1740 -0.4958 0.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7655 -32.7297 -39.2163 1.9453 0.0855 2.2910

JOB |

Energies

Energy Value Units
SCF Done: -231.964353203 Eh
Zero-point correction 0.095959 Eh
Thermal correction to Energy 0.101453 Eh
Thermal correction to Enthalpy 0.102397 Eh
Thermal correction to Gibbs Free Energy 0.067652 Eh
Sum of electronic and zero-point Energies -231.868395 Eh
Sum of electronic and thermal Energies -231.862901 Eh
Sum of electronic and thermal Enthalpies -231.861956 Eh
Sum of electronic and thermal Free Energies -231.896701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7508 0.1740 -0.4958 0.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7655 -32.7296 -39.2163 1.9453 0.0855 2.2910

Report data Creative Commons License
This HTML file Creative Commons License