GENERAL INFO

Title: 000284075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClN3
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: -1280.54212683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4629 -1.1509 -0.0863 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1792 -124.3109 -130.2813 17.2902 1.8877 5.0291

JOB |

Energies

Energy Value Units
SCF Done: -1280.54206880 Eh
Zero-point correction 0.291148 Eh
Thermal correction to Energy 0.309966 Eh
Thermal correction to Enthalpy 0.310910 Eh
Thermal correction to Gibbs Free Energy 0.241267 Eh
Sum of electronic and zero-point Energies -1280.250921 Eh
Sum of electronic and thermal Energies -1280.232103 Eh
Sum of electronic and thermal Enthalpies -1280.231159 Eh
Sum of electronic and thermal Free Energies -1280.300801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4078 -1.3843 -0.1253 5.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9008 -125.2431 -131.0450 18.1891 0.9913 4.0621

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