GENERAL INFO

Title: 000207209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN3O2
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: -1433.18262088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5085 -0.3657 0.4935 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0379 -140.4816 -141.2701 -0.0911 -1.6373 -9.1525

JOB |

Energies

Energy Value Units
SCF Done: -1433.18258480 Eh
Zero-point correction 0.343743 Eh
Thermal correction to Energy 0.364432 Eh
Thermal correction to Enthalpy 0.365376 Eh
Thermal correction to Gibbs Free Energy 0.291648 Eh
Sum of electronic and zero-point Energies -1432.838842 Eh
Sum of electronic and thermal Energies -1432.818153 Eh
Sum of electronic and thermal Enthalpies -1432.817209 Eh
Sum of electronic and thermal Free Energies -1432.890936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5188 -0.3700 -0.4576 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6034 -138.7424 -143.0264 -0.6408 -1.8190 8.8388

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