GENERAL INFO

Title: 000239640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.143049249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5818 0.9898 2.8765 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8460 -91.1183 -92.3539 -7.3347 -4.9052 -7.4548

JOB |

Energies

Energy Value Units
SCF Done: -731.143064262 Eh
Zero-point correction 0.297826 Eh
Thermal correction to Energy 0.315190 Eh
Thermal correction to Enthalpy 0.316134 Eh
Thermal correction to Gibbs Free Energy 0.250132 Eh
Sum of electronic and zero-point Energies -730.845239 Eh
Sum of electronic and thermal Energies -730.827874 Eh
Sum of electronic and thermal Enthalpies -730.826930 Eh
Sum of electronic and thermal Free Energies -730.892932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 1.1374 2.8471 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8225 -89.5439 -91.9081 -7.8202 -5.5244 -6.7296

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