GENERAL INFO

Title: 000034006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21491
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: -536.050318751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 -0.6418 2.1363 2.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5280 -56.0068 -61.9140 3.3342 -2.4946 -0.0877

JOB |

Energies

Energy Value Units
SCF Done: -536.050291990 Eh
Zero-point correction 0.177824 Eh
Thermal correction to Energy 0.190306 Eh
Thermal correction to Enthalpy 0.191250 Eh
Thermal correction to Gibbs Free Energy 0.138258 Eh
Sum of electronic and zero-point Energies -535.872468 Eh
Sum of electronic and thermal Energies -535.859986 Eh
Sum of electronic and thermal Enthalpies -535.859042 Eh
Sum of electronic and thermal Free Energies -535.912034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3806 1.0402 1.9494 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6958 -56.9834 -62.0561 4.1547 1.5394 -1.4447

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