GENERAL INFO

Title: 000206555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO
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: -792.873486294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8694 0.8441 0.3865 1.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8190 -122.9833 -112.9574 0.5300 -2.6896 1.2207

JOB |

Energies

Energy Value Units
SCF Done: -792.873458340 Eh
Zero-point correction 0.403468 Eh
Thermal correction to Energy 0.424260 Eh
Thermal correction to Enthalpy 0.425204 Eh
Thermal correction to Gibbs Free Energy 0.352751 Eh
Sum of electronic and zero-point Energies -792.469990 Eh
Sum of electronic and thermal Energies -792.449198 Eh
Sum of electronic and thermal Enthalpies -792.448254 Eh
Sum of electronic and thermal Free Energies -792.520708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 0.9181 0.1204 1.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8866 -121.2020 -114.5269 -0.2491 -2.9244 3.9199

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