GENERAL INFO

Title: 000094434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61756
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: -535.986943309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -1.9493 2.4204 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1995 -67.6733 -57.3330 10.1861 10.2835 -1.5242

JOB |

Energies

Energy Value Units
SCF Done: -535.986931503 Eh
Zero-point correction 0.179191 Eh
Thermal correction to Energy 0.190878 Eh
Thermal correction to Enthalpy 0.191822 Eh
Thermal correction to Gibbs Free Energy 0.140017 Eh
Sum of electronic and zero-point Energies -535.807740 Eh
Sum of electronic and thermal Energies -535.796053 Eh
Sum of electronic and thermal Enthalpies -535.795109 Eh
Sum of electronic and thermal Free Energies -535.846914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 -2.3191 -2.0693 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7702 -66.7677 -57.9214 -8.9662 11.7477 2.6655

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