GENERAL INFO

Title: 000114577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.683138920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1866 -2.6374 -1.0760 3.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4488 -79.0069 -74.4731 13.0620 7.5666 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -505.683076290 Eh
Zero-point correction 0.282491 Eh
Thermal correction to Energy 0.298379 Eh
Thermal correction to Enthalpy 0.299323 Eh
Thermal correction to Gibbs Free Energy 0.236139 Eh
Sum of electronic and zero-point Energies -505.400586 Eh
Sum of electronic and thermal Energies -505.384697 Eh
Sum of electronic and thermal Enthalpies -505.383753 Eh
Sum of electronic and thermal Free Energies -505.446937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1815 -2.7805 0.6365 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0683 -78.8626 -74.7800 -14.6112 5.5240 -0.7706

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