GENERAL INFO

Title: /Isomer_178 Prod_178_Path2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323562
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: -232.036111586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 0.0000 0.0001 0.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1485 -36.5851 -36.9330 0.0000 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.036111586 Eh
Zero-point correction 0.097751 Eh
Thermal correction to Energy 0.102622 Eh
Thermal correction to Enthalpy 0.103566 Eh
Thermal correction to Gibbs Free Energy 0.069990 Eh
Sum of electronic and zero-point Energies -231.938361 Eh
Sum of electronic and thermal Energies -231.933490 Eh
Sum of electronic and thermal Enthalpies -231.932546 Eh
Sum of electronic and thermal Free Energies -231.966121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 0.0000 0.0001 0.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1485 -36.5851 -36.9330 0.0000 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License