GENERAL INFO

Title: /Isomer_186 Prod_186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323538
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: -232.018901521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 -0.8649 -0.0502 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4547 -34.0933 -40.2179 1.7049 1.1195 -0.8999

JOB |

Energies

Energy Value Units
SCF Done: -232.018901521 Eh
Zero-point correction 0.095665 Eh
Thermal correction to Energy 0.101321 Eh
Thermal correction to Enthalpy 0.102265 Eh
Thermal correction to Gibbs Free Energy 0.067070 Eh
Sum of electronic and zero-point Energies -231.923236 Eh
Sum of electronic and thermal Energies -231.917581 Eh
Sum of electronic and thermal Enthalpies -231.916637 Eh
Sum of electronic and thermal Free Energies -231.951831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 -0.8649 -0.0502 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4547 -34.0933 -40.2179 1.7049 1.1195 -0.8999

Report data Creative Commons License
This HTML file Creative Commons License