GENERAL INFO

Title: 000017816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.075348421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 1.4500 -0.5630 1.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1580 -64.1162 -61.3646 -0.8015 1.8186 3.2972

JOB |

Energies

Energy Value Units
SCF Done: -463.075291470 Eh
Zero-point correction 0.203888 Eh
Thermal correction to Energy 0.216105 Eh
Thermal correction to Enthalpy 0.217049 Eh
Thermal correction to Gibbs Free Energy 0.164043 Eh
Sum of electronic and zero-point Energies -462.871404 Eh
Sum of electronic and thermal Energies -462.859187 Eh
Sum of electronic and thermal Enthalpies -462.858243 Eh
Sum of electronic and thermal Free Energies -462.911249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 1.3861 0.7338 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2562 -63.8175 -62.0750 -0.1236 1.9033 -3.8071

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