GENERAL INFO

Title: 000281637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6
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: -880.249027020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -2.5549 -0.0004 2.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2930 -86.8131 -111.7378 0.0063 6.6377 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -880.249000777 Eh
Zero-point correction 0.284174 Eh
Thermal correction to Energy 0.302881 Eh
Thermal correction to Enthalpy 0.303825 Eh
Thermal correction to Gibbs Free Energy 0.232673 Eh
Sum of electronic and zero-point Energies -879.964827 Eh
Sum of electronic and thermal Energies -879.946120 Eh
Sum of electronic and thermal Enthalpies -879.945175 Eh
Sum of electronic and thermal Free Energies -880.016327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 2.5549 -0.0004 2.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1034 -86.6581 -111.9282 0.0060 -6.3350 -0.0007

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