GENERAL INFO

Title: 000207067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 4 N 2 O 3
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: -2943.04362637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 3.2723 1.5268 3.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4698 -179.4795 -195.4414 -1.1936 0.4524 9.9937

JOB |

Energies

Energy Value Units
SCF Done: -2943.04363711 Eh
Zero-point correction 0.276052 Eh
Thermal correction to Energy 0.302148 Eh
Thermal correction to Enthalpy 0.303092 Eh
Thermal correction to Gibbs Free Energy 0.214896 Eh
Sum of electronic and zero-point Energies -2942.767585 Eh
Sum of electronic and thermal Energies -2942.741489 Eh
Sum of electronic and thermal Enthalpies -2942.740545 Eh
Sum of electronic and thermal Free Energies -2942.828741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7676 3.5352 -0.2196 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6064 -173.9345 -200.1874 -1.0392 0.7890 -2.6364

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