GENERAL INFO

Title: 000074173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -501.152335943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7557 1.9842 -0.1220 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8130 -71.4155 -66.0613 4.2788 -0.1525 0.5517

JOB |

Energies

Energy Value Units
SCF Done: -501.152322774 Eh
Zero-point correction 0.212662 Eh
Thermal correction to Energy 0.224225 Eh
Thermal correction to Enthalpy 0.225169 Eh
Thermal correction to Gibbs Free Energy 0.174364 Eh
Sum of electronic and zero-point Energies -500.939661 Eh
Sum of electronic and thermal Energies -500.928098 Eh
Sum of electronic and thermal Enthalpies -500.927153 Eh
Sum of electronic and thermal Free Energies -500.977959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 -1.9996 0.0856 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5801 -71.8190 -66.0215 3.8716 -0.2769 0.1949

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