GENERAL INFO

Title: 000290824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClN5O
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: -1541.17464137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0692 7.2470 2.3598 7.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3366 -155.1284 -160.4806 27.4206 21.5630 -3.7580

JOB |

Energies

Energy Value Units
SCF Done: -1541.17465012 Eh
Zero-point correction 0.314651 Eh
Thermal correction to Energy 0.338789 Eh
Thermal correction to Enthalpy 0.339733 Eh
Thermal correction to Gibbs Free Energy 0.256935 Eh
Sum of electronic and zero-point Energies -1540.859999 Eh
Sum of electronic and thermal Energies -1540.835861 Eh
Sum of electronic and thermal Enthalpies -1540.834917 Eh
Sum of electronic and thermal Free Energies -1540.917715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9076 -7.6416 0.5740 7.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6119 -155.9327 -157.9809 31.7997 -14.5566 4.3308

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