GENERAL INFO

Title: 000010890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.553258331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0076 1.6816 -0.0031 1.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1659 -75.0279 -67.2520 4.9658 0.0041 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -503.553258162 Eh
Zero-point correction 0.254800 Eh
Thermal correction to Energy 0.268424 Eh
Thermal correction to Enthalpy 0.269369 Eh
Thermal correction to Gibbs Free Energy 0.212911 Eh
Sum of electronic and zero-point Energies -503.298458 Eh
Sum of electronic and thermal Energies -503.284834 Eh
Sum of electronic and thermal Enthalpies -503.283890 Eh
Sum of electronic and thermal Free Energies -503.340347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9927 -1.6905 0.0060 1.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1580 -75.1720 -67.2520 -4.9442 0.0125 0.0027

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