GENERAL INFO

Title: 000043290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -922.101705699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4148 2.5666 -1.9081 3.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6399 -121.3154 -132.2586 7.9570 18.1937 9.8873

JOB |

Energies

Energy Value Units
SCF Done: -922.101711687 Eh
Zero-point correction 0.401939 Eh
Thermal correction to Energy 0.424792 Eh
Thermal correction to Enthalpy 0.425737 Eh
Thermal correction to Gibbs Free Energy 0.346715 Eh
Sum of electronic and zero-point Energies -921.699773 Eh
Sum of electronic and thermal Energies -921.676919 Eh
Sum of electronic and thermal Enthalpies -921.675975 Eh
Sum of electronic and thermal Free Energies -921.754997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 -2.6809 1.7386 3.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2959 -122.8292 -131.8137 -7.7251 -18.4713 9.9977

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