GENERAL INFO

Title: /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194241
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
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: -533.099160663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.3305 -0.0031 2.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4531 -58.2585 -59.4681 0.0114 -7.7619 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -533.099160663 Eh
Zero-point correction 0.111105 Eh
Thermal correction to Energy 0.122473 Eh
Thermal correction to Enthalpy 0.123417 Eh
Thermal correction to Gibbs Free Energy 0.071733 Eh
Sum of electronic and zero-point Energies -532.988056 Eh
Sum of electronic and thermal Energies -532.976688 Eh
Sum of electronic and thermal Enthalpies -532.975743 Eh
Sum of electronic and thermal Free Energies -533.027428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.3305 -0.0031 2.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4531 -58.2585 -59.4681 0.0114 -7.7619 0.0014

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