GENERAL INFO

Title: 000241759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2
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: -771.857134923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 2.8690 -0.2705 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8616 -114.5605 -119.5178 5.0789 -0.6444 2.4633

JOB |

Energies

Energy Value Units
SCF Done: -771.857124337 Eh
Zero-point correction 0.391860 Eh
Thermal correction to Energy 0.412302 Eh
Thermal correction to Enthalpy 0.413246 Eh
Thermal correction to Gibbs Free Energy 0.342925 Eh
Sum of electronic and zero-point Energies -771.465265 Eh
Sum of electronic and thermal Energies -771.444823 Eh
Sum of electronic and thermal Enthalpies -771.443878 Eh
Sum of electronic and thermal Free Energies -771.514199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 -2.8616 0.3393 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8808 -114.5967 -119.6271 -5.0025 0.7758 2.3284

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