GENERAL INFO

Title: /B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194234
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -533.094072942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4548 -0.0035 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3369 -58.2332 -59.6156 0.0128 -8.2626 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -533.094072942 Eh
Zero-point correction 0.115120 Eh
Thermal correction to Energy 0.126180 Eh
Thermal correction to Enthalpy 0.127124 Eh
Thermal correction to Gibbs Free Energy 0.076205 Eh
Sum of electronic and zero-point Energies -532.978953 Eh
Sum of electronic and thermal Energies -532.967893 Eh
Sum of electronic and thermal Enthalpies -532.966949 Eh
Sum of electronic and thermal Free Energies -533.017868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4548 -0.0035 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3369 -58.2332 -59.6156 0.0128 -8.2626 0.0018

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