GENERAL INFO

Title: 000031942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -792.902178452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2733 -2.6255 1.7186 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0746 -118.9971 -116.8985 3.1025 -2.5496 3.6987

JOB |

Energies

Energy Value Units
SCF Done: -792.901745041 Eh
Zero-point correction 0.410724 Eh
Thermal correction to Energy 0.427393 Eh
Thermal correction to Enthalpy 0.428338 Eh
Thermal correction to Gibbs Free Energy 0.364785 Eh
Sum of electronic and zero-point Energies -792.491021 Eh
Sum of electronic and thermal Energies -792.474352 Eh
Sum of electronic and thermal Enthalpies -792.473407 Eh
Sum of electronic and thermal Free Energies -792.536960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 2.4781 1.9255 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9635 -118.1326 -117.8356 2.6812 2.8443 -3.9298

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