GENERAL INFO

Title: 000117335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89593
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: -536.080564359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0557 1.0191 -2.6622 4.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7660 -58.5319 -62.7040 5.3472 -2.2921 -0.9356

JOB |

Energies

Energy Value Units
SCF Done: -536.080558655 Eh
Zero-point correction 0.180430 Eh
Thermal correction to Energy 0.192119 Eh
Thermal correction to Enthalpy 0.193063 Eh
Thermal correction to Gibbs Free Energy 0.141288 Eh
Sum of electronic and zero-point Energies -535.900129 Eh
Sum of electronic and thermal Energies -535.888439 Eh
Sum of electronic and thermal Enthalpies -535.887495 Eh
Sum of electronic and thermal Free Energies -535.939271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1304 2.7038 -0.4509 4.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4413 -60.5924 -60.8396 -3.3970 5.2342 -1.6867

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