GENERAL INFO

Title: /TPSSh_BS1_optimized_structures ga_tpssh_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194303
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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: -533.093529205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.4138 0.0115 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2655 -58.1985 -59.4852 -0.0434 -8.0841 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -533.093529205 Eh
Zero-point correction 0.114768 Eh
Thermal correction to Energy 0.125901 Eh
Thermal correction to Enthalpy 0.126845 Eh
Thermal correction to Gibbs Free Energy 0.075890 Eh
Sum of electronic and zero-point Energies -532.978761 Eh
Sum of electronic and thermal Energies -532.967628 Eh
Sum of electronic and thermal Enthalpies -532.966684 Eh
Sum of electronic and thermal Free Energies -533.017639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.4138 0.0115 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2655 -58.1985 -59.4852 -0.0434 -8.0841 -0.0056

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