GENERAL INFO

Title: 000273868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O5
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: -841.921501755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5006 2.7586 -1.1016 3.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1814 -104.8614 -98.9724 -5.1697 -6.4746 -10.7807

JOB |

Energies

Energy Value Units
SCF Done: -841.921468308 Eh
Zero-point correction 0.262655 Eh
Thermal correction to Energy 0.280715 Eh
Thermal correction to Enthalpy 0.281659 Eh
Thermal correction to Gibbs Free Energy 0.215567 Eh
Sum of electronic and zero-point Energies -841.658814 Eh
Sum of electronic and thermal Energies -841.640753 Eh
Sum of electronic and thermal Enthalpies -841.639809 Eh
Sum of electronic and thermal Free Energies -841.705901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4723 -2.9808 -0.2798 3.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2912 -101.0688 -103.7936 -1.0536 2.7229 11.6815

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