GENERAL INFO

Title: 000228898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141994
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: -763.679410983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5406 -4.3228 -0.8457 5.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8759 -85.2157 -81.3572 -0.2445 15.4416 0.4807

JOB |

Energies

Energy Value Units
SCF Done: -763.679343653 Eh
Zero-point correction 0.221303 Eh
Thermal correction to Energy 0.237639 Eh
Thermal correction to Enthalpy 0.238583 Eh
Thermal correction to Gibbs Free Energy 0.174906 Eh
Sum of electronic and zero-point Energies -763.458040 Eh
Sum of electronic and thermal Energies -763.441705 Eh
Sum of electronic and thermal Enthalpies -763.440761 Eh
Sum of electronic and thermal Free Energies -763.504437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7668 -3.8494 1.7120 5.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5338 -86.0467 -82.0086 2.7533 15.0823 -0.6269

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