GENERAL INFO

Title: 000266239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16Cl2N6
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: -2094.76988109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 2.0787 4.8400 5.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8725 -193.9460 -183.3251 -0.0110 0.0137 5.9024

JOB |

Energies

Energy Value Units
SCF Done: -2094.76989226 Eh
Zero-point correction 0.334860 Eh
Thermal correction to Energy 0.360440 Eh
Thermal correction to Enthalpy 0.361384 Eh
Thermal correction to Gibbs Free Energy 0.274143 Eh
Sum of electronic and zero-point Energies -2094.435032 Eh
Sum of electronic and thermal Energies -2094.409452 Eh
Sum of electronic and thermal Enthalpies -2094.408508 Eh
Sum of electronic and thermal Free Energies -2094.495749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 5.2679 -0.0008 5.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8736 -175.1809 -196.5740 0.0019 0.0991 -0.0343

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