GENERAL INFO

Title: 000232767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.252697496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6919 1.0609 -2.7501 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7721 -80.7431 -96.7586 0.9510 -4.8861 -1.0110

JOB |

Energies

Energy Value Units
SCF Done: -695.252716891 Eh
Zero-point correction 0.317804 Eh
Thermal correction to Energy 0.337143 Eh
Thermal correction to Enthalpy 0.338087 Eh
Thermal correction to Gibbs Free Energy 0.268717 Eh
Sum of electronic and zero-point Energies -694.934912 Eh
Sum of electronic and thermal Energies -694.915574 Eh
Sum of electronic and thermal Enthalpies -694.914630 Eh
Sum of electronic and thermal Free Energies -694.984000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6567 -1.2218 -2.7044 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8065 -80.5985 -97.1332 1.1245 5.1009 0.0364

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