GENERAL INFO

Title: 000059206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -771.811598877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 1.0861 -0.0742 1.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8258 -121.3367 -108.9144 2.7026 -0.0495 -0.7531

JOB |

Energies

Energy Value Units
SCF Done: -771.811587266 Eh
Zero-point correction 0.398309 Eh
Thermal correction to Energy 0.415959 Eh
Thermal correction to Enthalpy 0.416903 Eh
Thermal correction to Gibbs Free Energy 0.352658 Eh
Sum of electronic and zero-point Energies -771.413279 Eh
Sum of electronic and thermal Energies -771.395629 Eh
Sum of electronic and thermal Enthalpies -771.394685 Eh
Sum of electronic and thermal Free Energies -771.458929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 1.1189 -0.0389 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0972 -122.0527 -108.9787 0.7394 -0.2083 -1.1348

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