GENERAL INFO

Title: 000023273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -709.351529990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4012 0.4314 0.6137 1.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0980 -81.3293 -108.1451 -1.4602 0.0906 -2.5596

JOB |

Energies

Energy Value Units
SCF Done: -709.351519529 Eh
Zero-point correction 0.325568 Eh
Thermal correction to Energy 0.343669 Eh
Thermal correction to Enthalpy 0.344613 Eh
Thermal correction to Gibbs Free Energy 0.278373 Eh
Sum of electronic and zero-point Energies -709.025952 Eh
Sum of electronic and thermal Energies -709.007851 Eh
Sum of electronic and thermal Enthalpies -709.006906 Eh
Sum of electronic and thermal Free Energies -709.073147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3838 -0.4813 0.6160 1.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9490 -81.4456 -108.0718 -0.8630 0.0952 2.9664

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