GENERAL INFO

Title: 000083069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -754.543068408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0115 2.2118 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0675 -110.0955 -119.5999 0.0299 -0.0048 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -754.542995752 Eh
Zero-point correction 0.463568 Eh
Thermal correction to Energy 0.486617 Eh
Thermal correction to Enthalpy 0.487561 Eh
Thermal correction to Gibbs Free Energy 0.407889 Eh
Sum of electronic and zero-point Energies -754.079428 Eh
Sum of electronic and thermal Energies -754.056379 Eh
Sum of electronic and thermal Enthalpies -754.055435 Eh
Sum of electronic and thermal Free Energies -754.135107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0083 -2.2117 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0894 -110.0779 -119.5836 -0.0309 0.0081 0.0262

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