GENERAL INFO

Title: 000175572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -579.654461868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0238 -0.4105 1.0418 1.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3274 -78.1898 -81.6584 1.2856 -0.8070 2.6407

JOB |

Energies

Energy Value Units
SCF Done: -579.654442856 Eh
Zero-point correction 0.267528 Eh
Thermal correction to Energy 0.281027 Eh
Thermal correction to Enthalpy 0.281971 Eh
Thermal correction to Gibbs Free Energy 0.227102 Eh
Sum of electronic and zero-point Energies -579.386915 Eh
Sum of electronic and thermal Energies -579.373416 Eh
Sum of electronic and thermal Enthalpies -579.372472 Eh
Sum of electronic and thermal Free Energies -579.427341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0116 -0.5766 0.9736 1.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3789 -78.7825 -81.1117 0.7407 -0.8411 2.8833

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