GENERAL INFO

Title: 000081834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52701
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: -580.834550284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2631 0.4006 1.2998 1.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6440 -80.3982 -84.8784 -5.5334 -5.2347 -0.7733

JOB |

Energies

Energy Value Units
SCF Done: -580.834515288 Eh
Zero-point correction 0.287312 Eh
Thermal correction to Energy 0.304147 Eh
Thermal correction to Enthalpy 0.305092 Eh
Thermal correction to Gibbs Free Energy 0.239017 Eh
Sum of electronic and zero-point Energies -580.547203 Eh
Sum of electronic and thermal Energies -580.530368 Eh
Sum of electronic and thermal Enthalpies -580.529424 Eh
Sum of electronic and thermal Free Energies -580.595498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2583 -1.1214 -0.7777 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8535 -84.0429 -81.3642 -3.4626 -6.9362 -1.9669

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