GENERAL INFO

Title: 000113464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87588
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: -580.831164380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2796 -1.2418 -0.1775 1.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3466 -81.4585 -79.3390 -0.6432 -1.9768 -2.0627

JOB |

Energies

Energy Value Units
SCF Done: -580.831197168 Eh
Zero-point correction 0.287043 Eh
Thermal correction to Energy 0.302501 Eh
Thermal correction to Enthalpy 0.303445 Eh
Thermal correction to Gibbs Free Energy 0.244382 Eh
Sum of electronic and zero-point Energies -580.544154 Eh
Sum of electronic and thermal Energies -580.528697 Eh
Sum of electronic and thermal Enthalpies -580.527752 Eh
Sum of electronic and thermal Free Energies -580.586815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2851 -1.2480 0.0348 1.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4338 -82.0548 -78.7228 -1.0035 -1.7869 -1.4760

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