GENERAL INFO

Title: 000106917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86287
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: -580.872653748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2125 0.8658 -1.3412 2.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2563 -81.5496 -82.8267 -3.9123 6.3616 2.5665

JOB |

Energies

Energy Value Units
SCF Done: -580.872665321 Eh
Zero-point correction 0.289228 Eh
Thermal correction to Energy 0.304371 Eh
Thermal correction to Enthalpy 0.305316 Eh
Thermal correction to Gibbs Free Energy 0.247355 Eh
Sum of electronic and zero-point Energies -580.583437 Eh
Sum of electronic and thermal Energies -580.568294 Eh
Sum of electronic and thermal Enthalpies -580.567350 Eh
Sum of electronic and thermal Free Energies -580.625310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1196 0.9874 -1.3381 2.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5612 -82.2178 -83.0377 -3.6974 6.0937 3.1470

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