GENERAL INFO

Title: /Isomer_942t Prod_942t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323448
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: -232.036443928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2412 0.0044 0.8266 1.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7108 -37.7779 -34.4549 -0.0077 -1.1701 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -232.036443928 Eh
Zero-point correction 0.096577 Eh
Thermal correction to Energy 0.102215 Eh
Thermal correction to Enthalpy 0.103159 Eh
Thermal correction to Gibbs Free Energy 0.067794 Eh
Sum of electronic and zero-point Energies -231.939867 Eh
Sum of electronic and thermal Energies -231.934229 Eh
Sum of electronic and thermal Enthalpies -231.933285 Eh
Sum of electronic and thermal Free Energies -231.968650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2412 0.0044 0.8266 1.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7108 -37.7779 -34.4549 -0.0076 -1.1701 0.0213

Report data Creative Commons License
This HTML file Creative Commons License