GENERAL INFO

Title: 000250926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22ClN3O
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: -1359.20390851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0099 1.7221 0.9561 4.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5812 -169.5016 -137.8799 4.5145 12.0805 -14.3684

JOB |

Energies

Energy Value Units
SCF Done: -1359.20386341 Eh
Zero-point correction 0.355260 Eh
Thermal correction to Energy 0.379635 Eh
Thermal correction to Enthalpy 0.380579 Eh
Thermal correction to Gibbs Free Energy 0.298096 Eh
Sum of electronic and zero-point Energies -1358.848604 Eh
Sum of electronic and thermal Energies -1358.824228 Eh
Sum of electronic and thermal Enthalpies -1358.823284 Eh
Sum of electronic and thermal Free Energies -1358.905768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9495 0.0687 -2.0874 4.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0877 -141.5775 -164.0487 -0.9830 -7.6202 -20.2606

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