GENERAL INFO

Title: 000278844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13ClN4
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: -1523.69230990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7829 -0.6252 -0.5488 3.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6641 -157.6349 -158.4604 -7.0768 -4.4079 4.1745

JOB |

Energies

Energy Value Units
SCF Done: -1523.69233059 Eh
Zero-point correction 0.290496 Eh
Thermal correction to Energy 0.310788 Eh
Thermal correction to Enthalpy 0.311732 Eh
Thermal correction to Gibbs Free Energy 0.239980 Eh
Sum of electronic and zero-point Energies -1523.401835 Eh
Sum of electronic and thermal Energies -1523.381543 Eh
Sum of electronic and thermal Enthalpies -1523.380599 Eh
Sum of electronic and thermal Free Energies -1523.452351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8149 -0.6142 -0.2748 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7206 -155.1807 -160.1380 -7.9964 -2.8619 3.8933

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