GENERAL INFO

Title: 000280519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN6O2
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: -1674.00834916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4148 -1.7065 0.1179 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7544 -167.9338 -170.0958 -6.8476 16.6428 -6.5151

JOB |

Energies

Energy Value Units
SCF Done: -1674.00824055 Eh
Zero-point correction 0.380608 Eh
Thermal correction to Energy 0.407404 Eh
Thermal correction to Enthalpy 0.408348 Eh
Thermal correction to Gibbs Free Energy 0.320117 Eh
Sum of electronic and zero-point Energies -1673.627632 Eh
Sum of electronic and thermal Energies -1673.600837 Eh
Sum of electronic and thermal Enthalpies -1673.599892 Eh
Sum of electronic and thermal Free Energies -1673.688124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 -1.6387 0.4290 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4693 -163.5441 -171.0412 10.4572 13.6869 6.4182

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