GENERAL INFO

Title: /TPSSh_BS1_optimized_structures tpssh_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194307
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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: -308.422028987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6302 0.0000 0.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3064 -37.1656 -49.4160 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.422028987 Eh
Zero-point correction 0.109266 Eh
Thermal correction to Energy 0.115774 Eh
Thermal correction to Enthalpy 0.116718 Eh
Thermal correction to Gibbs Free Energy 0.078794 Eh
Sum of electronic and zero-point Energies -308.312763 Eh
Sum of electronic and thermal Energies -308.306255 Eh
Sum of electronic and thermal Enthalpies -308.305311 Eh
Sum of electronic and thermal Free Energies -308.343235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6302 0.0000 0.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3064 -37.1656 -49.4160 0.0002 0.0000 0.0000

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