GENERAL INFO

Title: /BP86_BS1_optimized_structures gaN_bmodm_PhA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194320
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RBP86
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -308.384259636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6048 0.0000 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5409 -37.3730 -49.4707 -0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.384259636 Eh
Zero-point correction 0.106103 Eh
Thermal correction to Energy 0.112823 Eh
Thermal correction to Enthalpy 0.113768 Eh
Thermal correction to Gibbs Free Energy 0.075486 Eh
Sum of electronic and zero-point Energies -308.278157 Eh
Sum of electronic and thermal Energies -308.271436 Eh
Sum of electronic and thermal Enthalpies -308.270492 Eh
Sum of electronic and thermal Free Energies -308.308774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6048 0.0000 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5409 -37.3730 -49.4707 -0.0005 0.0000 0.0000

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