GENERAL INFO

Title: 000086095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53791
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: -580.840573521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0761 1.7957 0.0041 1.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9349 -85.5717 -80.7826 -8.2377 -0.0368 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -580.840574893 Eh
Zero-point correction 0.287620 Eh
Thermal correction to Energy 0.304313 Eh
Thermal correction to Enthalpy 0.305257 Eh
Thermal correction to Gibbs Free Energy 0.241000 Eh
Sum of electronic and zero-point Energies -580.552955 Eh
Sum of electronic and thermal Energies -580.536262 Eh
Sum of electronic and thermal Enthalpies -580.535317 Eh
Sum of electronic and thermal Free Energies -580.599575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0913 -1.7950 0.0004 1.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7705 -85.7921 -80.7826 8.3226 0.0004 -0.0005

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