GENERAL INFO

Title: 000260241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N4O4
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: -2212.12405067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6013 -1.9890 3.8060 8.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0711 -169.5038 -193.3044 -1.3807 2.6923 -9.5888

JOB |

Energies

Energy Value Units
SCF Done: -2212.12399234 Eh
Zero-point correction 0.371113 Eh
Thermal correction to Energy 0.400106 Eh
Thermal correction to Enthalpy 0.401051 Eh
Thermal correction to Gibbs Free Energy 0.306811 Eh
Sum of electronic and zero-point Energies -2211.752879 Eh
Sum of electronic and thermal Energies -2211.723886 Eh
Sum of electronic and thermal Enthalpies -2211.722942 Eh
Sum of electronic and thermal Free Energies -2211.817181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2270 -3.1877 -5.2226 8.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1846 -184.1257 -184.4010 7.0048 10.4716 11.9069

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