GENERAL INFO

Title: 000092573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59922
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: -580.835671666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 0.2852 -1.5083 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9312 -74.9704 -84.2161 -2.7640 1.2642 1.6549

JOB |

Energies

Energy Value Units
SCF Done: -580.835583689 Eh
Zero-point correction 0.287522 Eh
Thermal correction to Energy 0.304078 Eh
Thermal correction to Enthalpy 0.305022 Eh
Thermal correction to Gibbs Free Energy 0.239585 Eh
Sum of electronic and zero-point Energies -580.548062 Eh
Sum of electronic and thermal Energies -580.531506 Eh
Sum of electronic and thermal Enthalpies -580.530561 Eh
Sum of electronic and thermal Free Energies -580.595998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 0.1286 -1.5489 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6029 -75.9259 -84.6296 -2.9662 1.4614 0.4949

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