GENERAL INFO

Title: 000007636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4236
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: -580.829981780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8829 -0.9282 1.4382 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2977 -82.8958 -83.4298 -4.5170 7.1863 1.5032

JOB |

Energies

Energy Value Units
SCF Done: -580.829986132 Eh
Zero-point correction 0.287697 Eh
Thermal correction to Energy 0.304119 Eh
Thermal correction to Enthalpy 0.305063 Eh
Thermal correction to Gibbs Free Energy 0.241238 Eh
Sum of electronic and zero-point Energies -580.542289 Eh
Sum of electronic and thermal Energies -580.525867 Eh
Sum of electronic and thermal Enthalpies -580.524923 Eh
Sum of electronic and thermal Free Energies -580.588748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8753 0.9253 -1.4447 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4857 -82.9833 -83.4404 4.5816 -7.3996 1.5812

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