GENERAL INFO

Title: /M062X_BS1_optimized_structures m062_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194279
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C8H6
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

JOB |

Energies

Energy Value Units
SCF Done: -308.259205547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6043 0.0000 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4328 -37.0665 -49.8478 0.0011 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.259205547 Eh
Zero-point correction 0.110869 Eh
Thermal correction to Energy 0.117224 Eh
Thermal correction to Enthalpy 0.118168 Eh
Thermal correction to Gibbs Free Energy 0.080504 Eh
Sum of electronic and zero-point Energies -308.148336 Eh
Sum of electronic and thermal Energies -308.141982 Eh
Sum of electronic and thermal Enthalpies -308.141038 Eh
Sum of electronic and thermal Free Energies -308.178701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6043 0.0000 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4328 -37.0665 -49.8478 0.0011 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License