GENERAL INFO

Title: 000020941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -751.026762008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 0.0170 -0.8031 0.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4971 -108.3039 -113.4993 0.0704 -0.0236 0.0414

JOB |

Energies

Energy Value Units
SCF Done: -751.026754490 Eh
Zero-point correction 0.396066 Eh
Thermal correction to Energy 0.417924 Eh
Thermal correction to Enthalpy 0.418868 Eh
Thermal correction to Gibbs Free Energy 0.338311 Eh
Sum of electronic and zero-point Energies -750.630689 Eh
Sum of electronic and thermal Energies -750.608831 Eh
Sum of electronic and thermal Enthalpies -750.607886 Eh
Sum of electronic and thermal Free Energies -750.688443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.0400 0.8026 0.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2815 -108.5205 -113.6243 -0.0062 0.0476 -0.0914

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