GENERAL INFO

Title: /M06HF_BS1_optimized_structures m06hf_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194273
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RM06HF
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: -308.313440849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.6274 0.0000 0.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6735 -35.7886 -50.5847 0.0023 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.313440849 Eh
Zero-point correction 0.112395 Eh
Thermal correction to Energy 0.118666 Eh
Thermal correction to Enthalpy 0.119610 Eh
Thermal correction to Gibbs Free Energy 0.082070 Eh
Sum of electronic and zero-point Energies -308.201046 Eh
Sum of electronic and thermal Energies -308.194775 Eh
Sum of electronic and thermal Enthalpies -308.193831 Eh
Sum of electronic and thermal Free Energies -308.231370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.6274 0.0000 0.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6735 -35.7886 -50.5847 0.0023 0.0000 0.0000

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