GENERAL INFO

Title: /B3LYP_BS1_optimized_structures ga_b3l_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194296
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -533.073636559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.4633 0.0134 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2117 -58.2496 -59.6150 -0.0519 -8.2762 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -533.073636559 Eh
Zero-point correction 0.115066 Eh
Thermal correction to Energy 0.126102 Eh
Thermal correction to Enthalpy 0.127046 Eh
Thermal correction to Gibbs Free Energy 0.076350 Eh
Sum of electronic and zero-point Energies -532.958570 Eh
Sum of electronic and thermal Energies -532.947534 Eh
Sum of electronic and thermal Enthalpies -532.946590 Eh
Sum of electronic and thermal Free Energies -532.997287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.4633 0.0134 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2117 -58.2496 -59.6150 -0.0519 -8.2762 -0.0068

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