GENERAL INFO

Title: 000112295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88114
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: -580.844925155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -1.6097 0.6851 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5734 -77.9186 -94.1504 1.5826 3.8622 -1.3594

JOB |

Energies

Energy Value Units
SCF Done: -580.844843129 Eh
Zero-point correction 0.285823 Eh
Thermal correction to Energy 0.301593 Eh
Thermal correction to Enthalpy 0.302537 Eh
Thermal correction to Gibbs Free Energy 0.242679 Eh
Sum of electronic and zero-point Energies -580.559020 Eh
Sum of electronic and thermal Energies -580.543250 Eh
Sum of electronic and thermal Enthalpies -580.542306 Eh
Sum of electronic and thermal Free Energies -580.602165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5547 0.2686 1.6953 1.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8897 -93.3816 -79.4976 5.1496 -0.0368 -2.0444

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