GENERAL INFO

Title: /PBE1PBE_BS1_optimized_structures fp_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194230
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -308.022007469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6389 0.0000 0.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1301 -36.9059 -49.6415 0.0003 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.022007469 Eh
Zero-point correction 0.110422 Eh
Thermal correction to Energy 0.116837 Eh
Thermal correction to Enthalpy 0.117781 Eh
Thermal correction to Gibbs Free Energy 0.080025 Eh
Sum of electronic and zero-point Energies -307.911585 Eh
Sum of electronic and thermal Energies -307.905170 Eh
Sum of electronic and thermal Enthalpies -307.904226 Eh
Sum of electronic and thermal Free Energies -307.941983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6389 0.0000 0.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1301 -36.9059 -49.6415 0.0003 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License