GENERAL INFO

Title: 000213232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl4N2O3
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: -2943.05155565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5331 4.6000 -0.8089 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5724 -174.3232 -200.1909 12.8232 1.9166 -3.7551

JOB |

Energies

Energy Value Units
SCF Done: -2943.05164231 Eh
Zero-point correction 0.275782 Eh
Thermal correction to Energy 0.301963 Eh
Thermal correction to Enthalpy 0.302907 Eh
Thermal correction to Gibbs Free Energy 0.214609 Eh
Sum of electronic and zero-point Energies -2942.775861 Eh
Sum of electronic and thermal Energies -2942.749679 Eh
Sum of electronic and thermal Enthalpies -2942.748735 Eh
Sum of electronic and thermal Free Energies -2942.837033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9477 4.4947 0.4127 4.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0499 -174.0031 -200.1699 -16.3730 -0.0818 1.1325

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