GENERAL INFO

Title: 000082339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52364
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: -536.045296034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 -0.7474 1.2101 1.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4566 -58.9102 -64.3707 -0.8982 2.4189 -2.4540

JOB |

Energies

Energy Value Units
SCF Done: -536.045309128 Eh
Zero-point correction 0.177624 Eh
Thermal correction to Energy 0.190328 Eh
Thermal correction to Enthalpy 0.191272 Eh
Thermal correction to Gibbs Free Energy 0.138472 Eh
Sum of electronic and zero-point Energies -535.867685 Eh
Sum of electronic and thermal Energies -535.854982 Eh
Sum of electronic and thermal Enthalpies -535.854037 Eh
Sum of electronic and thermal Free Energies -535.906837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0853 -1.2980 0.5768 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3366 -58.4662 -64.7985 -0.6249 2.3393 1.8760

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