GENERAL INFO

Title: 000104435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87200
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: -792.877363210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5971 -1.3395 1.6520 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2806 -120.7509 -118.9720 1.9510 -3.3572 1.9577

JOB |

Energies

Energy Value Units
SCF Done: -792.877343531 Eh
Zero-point correction 0.399905 Eh
Thermal correction to Energy 0.421871 Eh
Thermal correction to Enthalpy 0.422815 Eh
Thermal correction to Gibbs Free Energy 0.348626 Eh
Sum of electronic and zero-point Energies -792.477438 Eh
Sum of electronic and thermal Energies -792.455473 Eh
Sum of electronic and thermal Enthalpies -792.454529 Eh
Sum of electronic and thermal Free Energies -792.528718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4969 -2.1913 0.1742 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7337 -121.2921 -118.3589 -2.6023 0.0719 0.9917

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