GENERAL INFO

Title: 000108562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3
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: -866.313623628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 12.3374 -2.0072 12.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8076 -189.6930 -135.5029 4.9841 -1.2071 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -866.313684715 Eh
Zero-point correction 0.433332 Eh
Thermal correction to Energy 0.459029 Eh
Thermal correction to Enthalpy 0.459973 Eh
Thermal correction to Gibbs Free Energy 0.372818 Eh
Sum of electronic and zero-point Energies -865.880352 Eh
Sum of electronic and thermal Energies -865.854655 Eh
Sum of electronic and thermal Enthalpies -865.853711 Eh
Sum of electronic and thermal Free Energies -865.940866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5742 -10.4740 -2.4280 12.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1298 -178.1831 -135.7695 27.3701 2.5899 -2.0009

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