GENERAL INFO

Title: /wB97XD_BS1_optimized_structures ga_W_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194248
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -532.897902258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.5362 -0.0057 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5857 -58.1958 -59.6324 0.0151 -8.3979 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -532.897902258 Eh
Zero-point correction 0.116754 Eh
Thermal correction to Energy 0.127655 Eh
Thermal correction to Enthalpy 0.128599 Eh
Thermal correction to Gibbs Free Energy 0.078168 Eh
Sum of electronic and zero-point Energies -532.781148 Eh
Sum of electronic and thermal Energies -532.770248 Eh
Sum of electronic and thermal Enthalpies -532.769304 Eh
Sum of electronic and thermal Free Energies -532.819734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.5362 -0.0057 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5857 -58.1958 -59.6324 0.0151 -8.3979 0.0030

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