GENERAL INFO

Title: /TPSS_BS1_optimized_structures ga_tpss_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194310
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
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: -533.158624583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.3556 -0.0060 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0006 -58.1914 -59.4103 0.0233 -7.8618 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -533.158624583 Eh
Zero-point correction 0.112937 Eh
Thermal correction to Energy 0.124218 Eh
Thermal correction to Enthalpy 0.125163 Eh
Thermal correction to Gibbs Free Energy 0.073850 Eh
Sum of electronic and zero-point Energies -533.045688 Eh
Sum of electronic and thermal Energies -533.034406 Eh
Sum of electronic and thermal Enthalpies -533.033462 Eh
Sum of electronic and thermal Free Energies -533.084775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.3556 -0.0060 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0006 -58.1914 -59.4103 0.0233 -7.8618 0.0028

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