GENERAL INFO

Title: 000005556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 N 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1792.76979789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3222 4.8239 -0.5905 5.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0316 -164.4107 -139.4085 25.7296 -6.6420 1.5920

JOB |

Energies

Energy Value Units
SCF Done: -1792.76986186 Eh
Zero-point correction 0.252136 Eh
Thermal correction to Energy 0.271210 Eh
Thermal correction to Enthalpy 0.272154 Eh
Thermal correction to Gibbs Free Energy 0.203789 Eh
Sum of electronic and zero-point Energies -1792.517726 Eh
Sum of electronic and thermal Energies -1792.498652 Eh
Sum of electronic and thermal Enthalpies -1792.497708 Eh
Sum of electronic and thermal Free Energies -1792.566072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7556 4.5254 -0.2701 5.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3340 -162.2069 -139.1967 -30.1954 -2.9112 3.0903

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