GENERAL INFO

Title: 000262477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N6O4
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: -2244.34692518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2227 0.0004 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0889 -197.4911 -187.4966 0.0007 1.0717 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2244.34692269 Eh
Zero-point correction 0.350773 Eh
Thermal correction to Energy 0.379913 Eh
Thermal correction to Enthalpy 0.380857 Eh
Thermal correction to Gibbs Free Energy 0.283717 Eh
Sum of electronic and zero-point Energies -2243.996150 Eh
Sum of electronic and thermal Energies -2243.967009 Eh
Sum of electronic and thermal Enthalpies -2243.966065 Eh
Sum of electronic and thermal Free Energies -2244.063205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2227 0.0003 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0808 -195.8154 -187.5049 0.0007 1.3122 -0.0006

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