GENERAL INFO

Title: 000095874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 5
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: -806.263702087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 -0.7200 2.2346 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5070 -101.9887 -94.5302 0.9714 -0.5918 3.1150

JOB |

Energies

Energy Value Units
SCF Done: -806.263728577 Eh
Zero-point correction 0.298162 Eh
Thermal correction to Energy 0.318304 Eh
Thermal correction to Enthalpy 0.319248 Eh
Thermal correction to Gibbs Free Energy 0.247067 Eh
Sum of electronic and zero-point Energies -805.965566 Eh
Sum of electronic and thermal Energies -805.945425 Eh
Sum of electronic and thermal Enthalpies -805.944481 Eh
Sum of electronic and thermal Free Energies -806.016662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1791 0.2483 2.3345 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4814 -100.5476 -96.8336 0.2883 0.7796 -4.7699

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