GENERAL INFO

Title: /B97D3_BS1_optimized_structures ga_b97d3_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194255
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.754837393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3801 0.0014 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1422 -58.0517 -59.2934 -0.0054 -7.9105 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -532.754837393 Eh
Zero-point correction 0.112120 Eh
Thermal correction to Energy 0.123427 Eh
Thermal correction to Enthalpy 0.124371 Eh
Thermal correction to Gibbs Free Energy 0.072726 Eh
Sum of electronic and zero-point Energies -532.642717 Eh
Sum of electronic and thermal Energies -532.631410 Eh
Sum of electronic and thermal Enthalpies -532.630466 Eh
Sum of electronic and thermal Free Energies -532.682112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3801 0.0014 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1422 -58.0517 -59.2934 -0.0054 -7.9105 -0.0007

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