GENERAL INFO

Title: 000115896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: -777.306901980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 -0.3795 -0.0598 0.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
87.1897 -101.8409 -100.7271 -0.0979 7.0695 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -777.306729427 Eh
Zero-point correction 0.516368 Eh
Thermal correction to Energy 0.536633 Eh
Thermal correction to Enthalpy 0.537578 Eh
Thermal correction to Gibbs Free Energy 0.467914 Eh
Sum of electronic and zero-point Energies -776.790362 Eh
Sum of electronic and thermal Energies -776.770096 Eh
Sum of electronic and thermal Enthalpies -776.769152 Eh
Sum of electronic and thermal Free Energies -776.838815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -0.6017 -0.0064 0.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
87.2065 -101.8078 -100.7587 -0.4640 6.7903 -0.1100

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