GENERAL INFO

Title: 000229764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -876.640586675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7808 -4.1874 1.7848 5.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2183 -78.8204 -101.9757 -7.2731 -0.6073 -2.1926

JOB |

Energies

Energy Value Units
SCF Done: -876.640596993 Eh
Zero-point correction 0.215941 Eh
Thermal correction to Energy 0.231729 Eh
Thermal correction to Enthalpy 0.232673 Eh
Thermal correction to Gibbs Free Energy 0.172063 Eh
Sum of electronic and zero-point Energies -876.424656 Eh
Sum of electronic and thermal Energies -876.408868 Eh
Sum of electronic and thermal Enthalpies -876.407924 Eh
Sum of electronic and thermal Free Energies -876.468534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2611 4.7624 0.8089 5.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1942 -80.6048 -102.4538 -9.7122 1.6384 -2.3782

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