GENERAL INFO

Title: 000208925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.061627330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 -0.6581 -1.3464 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8777 -77.7151 -87.9509 0.3137 2.7901 -1.7906

JOB |

Energies

Energy Value Units
SCF Done: -582.061635721 Eh
Zero-point correction 0.310764 Eh
Thermal correction to Energy 0.327861 Eh
Thermal correction to Enthalpy 0.328806 Eh
Thermal correction to Gibbs Free Energy 0.262942 Eh
Sum of electronic and zero-point Energies -581.750872 Eh
Sum of electronic and thermal Energies -581.733774 Eh
Sum of electronic and thermal Enthalpies -581.732830 Eh
Sum of electronic and thermal Free Energies -581.798694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1496 -0.6190 -1.3652 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8863 -77.6277 -88.0581 0.2808 2.8394 -1.5120

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