GENERAL INFO

Title: 000219727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128672
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: -763.615039879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4245 0.7729 -1.7827 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5497 -73.7778 -84.4298 9.0238 -0.6726 -3.2714

JOB |

Energies

Energy Value Units
SCF Done: -763.615057911 Eh
Zero-point correction 0.226513 Eh
Thermal correction to Energy 0.239681 Eh
Thermal correction to Enthalpy 0.240625 Eh
Thermal correction to Gibbs Free Energy 0.187229 Eh
Sum of electronic and zero-point Energies -763.388545 Eh
Sum of electronic and thermal Energies -763.375377 Eh
Sum of electronic and thermal Enthalpies -763.374432 Eh
Sum of electronic and thermal Free Energies -763.427829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 0.3682 1.9287 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5496 -74.8950 -82.6136 -6.7073 -1.4280 5.7798

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