GENERAL INFO

Title: /BP86_BS1_optimized_structures ga_N_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194316
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RBP86
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: -533.080762858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3347 -0.0019 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3233 -58.2917 -59.4846 0.0070 -7.7660 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -533.080762858 Eh
Zero-point correction 0.111060 Eh
Thermal correction to Energy 0.122414 Eh
Thermal correction to Enthalpy 0.123359 Eh
Thermal correction to Gibbs Free Energy 0.071817 Eh
Sum of electronic and zero-point Energies -532.969703 Eh
Sum of electronic and thermal Energies -532.958348 Eh
Sum of electronic and thermal Enthalpies -532.957404 Eh
Sum of electronic and thermal Free Energies -533.008946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3347 -0.0019 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3232 -58.2917 -59.4846 0.0070 -7.7660 0.0008

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