GENERAL INFO

Title: /Isomer_189 Prod_189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323529
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: -231.986085430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3814 0.0000 1.7900 4.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6864 -32.0751 -35.1610 0.0000 2.0852 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.986085430 Eh
Zero-point correction 0.096197 Eh
Thermal correction to Energy 0.101585 Eh
Thermal correction to Enthalpy 0.102529 Eh
Thermal correction to Gibbs Free Energy 0.068049 Eh
Sum of electronic and zero-point Energies -231.889888 Eh
Sum of electronic and thermal Energies -231.884500 Eh
Sum of electronic and thermal Enthalpies -231.883556 Eh
Sum of electronic and thermal Free Energies -231.918037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3814 0.0000 1.7900 4.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6864 -32.0751 -35.1610 0.0000 2.0852 0.0000

Report data Creative Commons License
This HTML file Creative Commons License