GENERAL INFO

Title: 000165746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103749
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: -580.830461695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2149 1.4125 0.0457 1.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0602 -83.8547 -81.9716 10.7797 0.5412 0.0553

JOB |

Energies

Energy Value Units
SCF Done: -580.830469347 Eh
Zero-point correction 0.287783 Eh
Thermal correction to Energy 0.304120 Eh
Thermal correction to Enthalpy 0.305065 Eh
Thermal correction to Gibbs Free Energy 0.241797 Eh
Sum of electronic and zero-point Energies -580.542686 Eh
Sum of electronic and thermal Energies -580.526349 Eh
Sum of electronic and thermal Enthalpies -580.525405 Eh
Sum of electronic and thermal Free Energies -580.588672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2239 -1.4053 -0.0223 1.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5854 -83.7464 -81.9819 11.0822 0.0920 -0.0694

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