GENERAL INFO

Title: 000192876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4
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: -536.056204549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6815 1.1145 1.8437 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1906 -61.2428 -58.7623 -4.7299 3.1519 -0.3596

JOB |

Energies

Energy Value Units
SCF Done: -536.056219195 Eh
Zero-point correction 0.182865 Eh
Thermal correction to Energy 0.193110 Eh
Thermal correction to Enthalpy 0.194054 Eh
Thermal correction to Gibbs Free Energy 0.147863 Eh
Sum of electronic and zero-point Energies -535.873354 Eh
Sum of electronic and thermal Energies -535.863110 Eh
Sum of electronic and thermal Enthalpies -535.862165 Eh
Sum of electronic and thermal Free Energies -535.908356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9893 1.9771 1.9914 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8602 -64.5745 -58.1237 -4.0495 2.9508 0.8951

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