GENERAL INFO

Title: 000291906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181515
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: -695.230309007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9417 -1.7212 -1.2899 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8630 -85.4556 -90.6087 1.5151 12.9336 -2.7063

JOB |

Energies

Energy Value Units
SCF Done: -695.230236146 Eh
Zero-point correction 0.326011 Eh
Thermal correction to Energy 0.341538 Eh
Thermal correction to Enthalpy 0.342483 Eh
Thermal correction to Gibbs Free Energy 0.282975 Eh
Sum of electronic and zero-point Energies -694.904225 Eh
Sum of electronic and thermal Energies -694.888698 Eh
Sum of electronic and thermal Enthalpies -694.887754 Eh
Sum of electronic and thermal Free Energies -694.947261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0537 -1.6477 -1.2987 2.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8305 -85.4123 -90.6237 -0.4462 13.0469 -1.8072

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