GENERAL INFO

Title: /PBE1PBE_BS1_optimized_structures ga_p0_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194227
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -532.484673540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.4605 0.0094 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8874 -58.2135 -59.5529 -0.0357 -8.2266 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -532.484673540 Eh
Zero-point correction 0.116294 Eh
Thermal correction to Energy 0.127260 Eh
Thermal correction to Enthalpy 0.128204 Eh
Thermal correction to Gibbs Free Energy 0.077625 Eh
Sum of electronic and zero-point Energies -532.368379 Eh
Sum of electronic and thermal Energies -532.357413 Eh
Sum of electronic and thermal Enthalpies -532.356469 Eh
Sum of electronic and thermal Free Energies -532.407049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.4605 0.0094 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8874 -58.2135 -59.5529 -0.0357 -8.2266 -0.0047

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