GENERAL INFO

Title: 000266380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165924
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: -2094.77201932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.8856 -0.0043 0.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7874 -178.1723 -196.5300 -0.0054 -0.3714 0.0728

JOB |

Energies

Energy Value Units
SCF Done: -2094.77202325 Eh
Zero-point correction 0.334599 Eh
Thermal correction to Energy 0.360228 Eh
Thermal correction to Enthalpy 0.361173 Eh
Thermal correction to Gibbs Free Energy 0.273720 Eh
Sum of electronic and zero-point Energies -2094.437424 Eh
Sum of electronic and thermal Energies -2094.411795 Eh
Sum of electronic and thermal Enthalpies -2094.410851 Eh
Sum of electronic and thermal Free Energies -2094.498303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.8854 0.0008 0.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8118 -177.4160 -196.5059 -0.0009 0.0869 0.0011

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