GENERAL INFO

Title: 000091924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.866193516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 0.3067 1.5360 1.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1397 -79.3188 -85.5921 -1.3599 -0.2291 -1.4811

JOB |

Energies

Energy Value Units
SCF Done: -580.866199932 Eh
Zero-point correction 0.291709 Eh
Thermal correction to Energy 0.306311 Eh
Thermal correction to Enthalpy 0.307255 Eh
Thermal correction to Gibbs Free Energy 0.248279 Eh
Sum of electronic and zero-point Energies -580.574491 Eh
Sum of electronic and thermal Energies -580.559889 Eh
Sum of electronic and thermal Enthalpies -580.558945 Eh
Sum of electronic and thermal Free Energies -580.617921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 -0.4805 -1.4805 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2181 -79.4480 -85.5764 1.1555 -0.5562 -1.8105

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