GENERAL INFO

Title: 000106017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86547
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: -580.837639633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1423 0.8041 -1.7588 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3207 -81.1996 -84.7593 5.7861 -5.5398 0.9597

JOB |

Energies

Energy Value Units
SCF Done: -580.837639507 Eh
Zero-point correction 0.286519 Eh
Thermal correction to Energy 0.303029 Eh
Thermal correction to Enthalpy 0.303973 Eh
Thermal correction to Gibbs Free Energy 0.241444 Eh
Sum of electronic and zero-point Energies -580.551121 Eh
Sum of electronic and thermal Energies -580.534610 Eh
Sum of electronic and thermal Enthalpies -580.533666 Eh
Sum of electronic and thermal Free Energies -580.596196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1022 0.8393 1.7677 2.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1326 -81.5870 -84.9477 -5.7484 -5.6556 -1.2455

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