GENERAL INFO

Title: 000023288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -786.670058291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3815 0.2655 -0.3440 0.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7451 -93.9869 -117.9228 1.8765 3.6933 -4.3792

JOB |

Energies

Energy Value Units
SCF Done: -786.670090567 Eh
Zero-point correction 0.362539 Eh
Thermal correction to Energy 0.380839 Eh
Thermal correction to Enthalpy 0.381783 Eh
Thermal correction to Gibbs Free Energy 0.315325 Eh
Sum of electronic and zero-point Energies -786.307552 Eh
Sum of electronic and thermal Energies -786.289252 Eh
Sum of electronic and thermal Enthalpies -786.288308 Eh
Sum of electronic and thermal Free Energies -786.354766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 0.2851 0.3465 0.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7467 -93.8618 -117.9390 -2.1558 3.9429 3.9329

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