GENERAL INFO

Title: /M06_BS1_optimized_structures ga_m06_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194282
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -532.773931951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.5013 0.0035 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3975 -58.0812 -59.4714 -0.0136 -8.4428 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -532.773931951 Eh
Zero-point correction 0.115250 Eh
Thermal correction to Energy 0.126202 Eh
Thermal correction to Enthalpy 0.127146 Eh
Thermal correction to Gibbs Free Energy 0.076625 Eh
Sum of electronic and zero-point Energies -532.658682 Eh
Sum of electronic and thermal Energies -532.647730 Eh
Sum of electronic and thermal Enthalpies -532.646786 Eh
Sum of electronic and thermal Free Energies -532.697307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.5013 0.0035 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3975 -58.0812 -59.4714 -0.0136 -8.4428 -0.0017

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