GENERAL INFO

Title: 000213235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124938
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: -2943.05221387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3122 3.5405 -0.9306 4.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6250 -178.3413 -200.4256 29.9316 0.3470 -4.7072

JOB |

Energies

Energy Value Units
SCF Done: -2943.05221630 Eh
Zero-point correction 0.275720 Eh
Thermal correction to Energy 0.301897 Eh
Thermal correction to Enthalpy 0.302841 Eh
Thermal correction to Gibbs Free Energy 0.213863 Eh
Sum of electronic and zero-point Energies -2942.776496 Eh
Sum of electronic and thermal Energies -2942.750319 Eh
Sum of electronic and thermal Enthalpies -2942.749375 Eh
Sum of electronic and thermal Free Energies -2942.838354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2716 -3.6634 0.4956 4.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4180 -174.6995 -200.2798 -30.5798 -1.1192 -0.6048

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