GENERAL INFO

Title: 000139848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74138
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: -579.491386877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4693 -0.5943 0.4889 0.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4944 -72.4600 -78.8421 1.3000 1.0921 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -579.491388357 Eh
Zero-point correction 0.259387 Eh
Thermal correction to Energy 0.276610 Eh
Thermal correction to Enthalpy 0.277554 Eh
Thermal correction to Gibbs Free Energy 0.213953 Eh
Sum of electronic and zero-point Energies -579.232001 Eh
Sum of electronic and thermal Energies -579.214778 Eh
Sum of electronic and thermal Enthalpies -579.213834 Eh
Sum of electronic and thermal Free Energies -579.277436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 -0.6430 -0.3909 0.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1216 -72.4338 -78.9065 -1.0615 1.0719 -0.5053

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