GENERAL INFO

Title: 000145075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79590
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: -504.481667952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 -0.7516 -1.2205 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6017 -72.3115 -73.0497 0.9823 4.1810 2.2031

JOB |

Energies

Energy Value Units
SCF Done: -504.481645694 Eh
Zero-point correction 0.271329 Eh
Thermal correction to Energy 0.280959 Eh
Thermal correction to Enthalpy 0.281903 Eh
Thermal correction to Gibbs Free Energy 0.237785 Eh
Sum of electronic and zero-point Energies -504.210317 Eh
Sum of electronic and thermal Energies -504.200687 Eh
Sum of electronic and thermal Enthalpies -504.199743 Eh
Sum of electronic and thermal Free Energies -504.243861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9085 -0.7860 1.2117 1.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4882 -72.2169 -73.2133 -1.0843 4.1880 -2.1506

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