GENERAL INFO

Title: 000270710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Cl2N8O2
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: -2356.87632037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6456 -1.5266 0.1571 13.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.3781 -204.0584 -211.7908 -11.6211 0.2811 -9.8480

JOB |

Energies

Energy Value Units
SCF Done: -2356.87635328 Eh
Zero-point correction 0.401782 Eh
Thermal correction to Energy 0.432301 Eh
Thermal correction to Enthalpy 0.433245 Eh
Thermal correction to Gibbs Free Energy 0.335189 Eh
Sum of electronic and zero-point Energies -2356.474571 Eh
Sum of electronic and thermal Energies -2356.444052 Eh
Sum of electronic and thermal Enthalpies -2356.443108 Eh
Sum of electronic and thermal Free Energies -2356.541164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6441 1.4814 -0.4176 13.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.0066 -206.2407 -209.6360 12.8013 -2.2415 -10.3806

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