GENERAL INFO

Title: 000136759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69329
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: -580.869475101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1679 -0.9666 -0.9311 1.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3537 -82.5585 -84.1521 4.8374 4.2160 -3.0589

JOB |

Energies

Energy Value Units
SCF Done: -580.869468792 Eh
Zero-point correction 0.290677 Eh
Thermal correction to Energy 0.305227 Eh
Thermal correction to Enthalpy 0.306172 Eh
Thermal correction to Gibbs Free Energy 0.248100 Eh
Sum of electronic and zero-point Energies -580.578792 Eh
Sum of electronic and thermal Energies -580.564241 Eh
Sum of electronic and thermal Enthalpies -580.563297 Eh
Sum of electronic and thermal Free Energies -580.621369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1723 -0.9787 0.9126 1.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5105 -82.6695 -84.0430 -4.9477 4.2647 3.0595

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