GENERAL INFO

Title: 000028661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22899
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: -536.030463007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4394 -1.3517 -0.0120 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0987 -65.1093 -58.7294 8.1734 -0.1722 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -536.030463500 Eh
Zero-point correction 0.178186 Eh
Thermal correction to Energy 0.191132 Eh
Thermal correction to Enthalpy 0.192076 Eh
Thermal correction to Gibbs Free Energy 0.136132 Eh
Sum of electronic and zero-point Energies -535.852277 Eh
Sum of electronic and thermal Energies -535.839332 Eh
Sum of electronic and thermal Enthalpies -535.838388 Eh
Sum of electronic and thermal Free Energies -535.894331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 -1.3485 0.0247 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9407 -65.2024 -58.7299 -8.0807 -0.0932 0.0411

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