GENERAL INFO

Title: 000023726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15878
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: -463.087746279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2038 -1.7257 0.0002 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2840 -65.9215 -61.6202 5.0762 0.0157 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -463.087746023 Eh
Zero-point correction 0.203963 Eh
Thermal correction to Energy 0.216472 Eh
Thermal correction to Enthalpy 0.217416 Eh
Thermal correction to Gibbs Free Energy 0.164043 Eh
Sum of electronic and zero-point Energies -462.883783 Eh
Sum of electronic and thermal Energies -462.871274 Eh
Sum of electronic and thermal Enthalpies -462.870330 Eh
Sum of electronic and thermal Free Energies -462.923703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -1.7242 0.0003 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1686 -66.1235 -61.6202 5.0976 0.0034 0.0025

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