GENERAL INFO

Title: 000145332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.466201457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 -0.6311 0.8155 1.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6434 -75.4270 -72.5142 -1.4898 0.4879 -1.9398

JOB |

Energies

Energy Value Units
SCF Done: -504.466218751 Eh
Zero-point correction 0.262604 Eh
Thermal correction to Energy 0.276158 Eh
Thermal correction to Enthalpy 0.277103 Eh
Thermal correction to Gibbs Free Energy 0.221980 Eh
Sum of electronic and zero-point Energies -504.203614 Eh
Sum of electronic and thermal Energies -504.190060 Eh
Sum of electronic and thermal Enthalpies -504.189116 Eh
Sum of electronic and thermal Free Energies -504.244239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7040 0.8862 0.3930 1.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5141 -73.2808 -75.0136 -0.8500 -0.1353 2.2738

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