GENERAL INFO

Title: 000022756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.408526524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6482 -3.7811 -1.0328 8.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6693 -60.5323 -82.9022 -5.2421 -0.6617 0.5501

JOB |

Energies

Energy Value Units
SCF Done: -734.408519162 Eh
Zero-point correction 0.416567 Eh
Thermal correction to Energy 0.435773 Eh
Thermal correction to Enthalpy 0.436717 Eh
Thermal correction to Gibbs Free Energy 0.369143 Eh
Sum of electronic and zero-point Energies -733.991952 Eh
Sum of electronic and thermal Energies -733.972746 Eh
Sum of electronic and thermal Enthalpies -733.971802 Eh
Sum of electronic and thermal Free Energies -734.039377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6011 3.9196 -1.2270 6.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3211 -61.5524 -82.8978 -5.0632 -0.0424 -1.1962

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