GENERAL INFO

Title: 000038737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24720
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: -463.110065116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5588 0.4495 -1.3869 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6178 -60.0146 -62.1857 -3.6962 7.8737 0.5082

JOB |

Energies

Energy Value Units
SCF Done: -463.109977870 Eh
Zero-point correction 0.205911 Eh
Thermal correction to Energy 0.215622 Eh
Thermal correction to Enthalpy 0.216566 Eh
Thermal correction to Gibbs Free Energy 0.170090 Eh
Sum of electronic and zero-point Energies -462.904067 Eh
Sum of electronic and thermal Energies -462.894356 Eh
Sum of electronic and thermal Enthalpies -462.893412 Eh
Sum of electronic and thermal Free Energies -462.939888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5132 0.6711 1.3474 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9356 -61.1732 -61.8022 3.9018 7.7578 -1.6110

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