GENERAL INFO

Title: /M062X_BS1_optimized_structures ga_m062x_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194276
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -532.859368161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4060 -0.0047 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4385 -58.3991 -59.9354 0.0175 -8.2866 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -532.859368161 Eh
Zero-point correction 0.117309 Eh
Thermal correction to Energy 0.128108 Eh
Thermal correction to Enthalpy 0.129052 Eh
Thermal correction to Gibbs Free Energy 0.078805 Eh
Sum of electronic and zero-point Energies -532.742059 Eh
Sum of electronic and thermal Energies -532.731260 Eh
Sum of electronic and thermal Enthalpies -532.730316 Eh
Sum of electronic and thermal Free Energies -532.780564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4060 -0.0047 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4385 -58.3991 -59.9354 0.0175 -8.2866 0.0028

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