GENERAL INFO

Title: /M06L_BS1_optimized_structures ga_m06l_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194287
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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: -533.024376520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.4231 0.0006 2.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4090 -58.2151 -59.3864 -0.0023 -8.0224 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -533.024376520 Eh
Zero-point correction 0.114920 Eh
Thermal correction to Energy 0.125953 Eh
Thermal correction to Enthalpy 0.126897 Eh
Thermal correction to Gibbs Free Energy 0.076180 Eh
Sum of electronic and zero-point Energies -532.909457 Eh
Sum of electronic and thermal Energies -532.898424 Eh
Sum of electronic and thermal Enthalpies -532.897479 Eh
Sum of electronic and thermal Free Energies -532.948196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4231 0.0006 2.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4089 -58.2151 -59.3864 -0.0023 -8.0225 -0.0002

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