GENERAL INFO

Title: 000252628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O6
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: -763.668729804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3190 1.4649 1.8291 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8520 -86.0958 -84.9169 -8.5381 5.6596 -3.3385

JOB |

Energies

Energy Value Units
SCF Done: -763.668694010 Eh
Zero-point correction 0.217672 Eh
Thermal correction to Energy 0.234917 Eh
Thermal correction to Enthalpy 0.235861 Eh
Thermal correction to Gibbs Free Energy 0.173060 Eh
Sum of electronic and zero-point Energies -763.451022 Eh
Sum of electronic and thermal Energies -763.433777 Eh
Sum of electronic and thermal Enthalpies -763.432833 Eh
Sum of electronic and thermal Free Energies -763.495634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3447 -0.5097 -2.2493 4.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4845 -82.9422 -88.4491 9.1328 -2.5782 0.6630

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