GENERAL INFO

Title: 000213236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124936
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: -2943.04271550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6284 6.1717 -1.2489 6.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2529 -176.3015 -199.9931 7.9113 4.3241 -4.6013

JOB |

Energies

Energy Value Units
SCF Done: -2943.04279605 Eh
Zero-point correction 0.275939 Eh
Thermal correction to Energy 0.302149 Eh
Thermal correction to Enthalpy 0.303093 Eh
Thermal correction to Gibbs Free Energy 0.214419 Eh
Sum of electronic and zero-point Energies -2942.766857 Eh
Sum of electronic and thermal Energies -2942.740647 Eh
Sum of electronic and thermal Enthalpies -2942.739703 Eh
Sum of electronic and thermal Free Energies -2942.828377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2335 6.0913 0.4579 6.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2582 -173.0898 -200.1137 -14.2159 -0.5367 1.6094

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