GENERAL INFO

Title: 000109548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85192
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: -463.025911050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 -3.1088 2.6748 4.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1315 -62.4903 -60.3830 7.8559 -6.5336 1.8468

JOB |

Energies

Energy Value Units
SCF Done: -463.025902365 Eh
Zero-point correction 0.202073 Eh
Thermal correction to Energy 0.214625 Eh
Thermal correction to Enthalpy 0.215569 Eh
Thermal correction to Gibbs Free Energy 0.160510 Eh
Sum of electronic and zero-point Energies -462.823829 Eh
Sum of electronic and thermal Energies -462.811278 Eh
Sum of electronic and thermal Enthalpies -462.810333 Eh
Sum of electronic and thermal Free Energies -462.865392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2941 -3.0307 2.6646 4.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1228 -63.8635 -60.1653 6.9152 -6.3101 2.2945

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