GENERAL INFO

Title: 000225333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N2O4
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: -1677.09592697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3147 2.4810 2.2448 4.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6164 -119.2019 -115.1771 -0.0419 0.7838 -0.8548

JOB |

Energies

Energy Value Units
SCF Done: -1677.09587163 Eh
Zero-point correction 0.164867 Eh
Thermal correction to Energy 0.182199 Eh
Thermal correction to Enthalpy 0.183143 Eh
Thermal correction to Gibbs Free Energy 0.117339 Eh
Sum of electronic and zero-point Energies -1676.931004 Eh
Sum of electronic and thermal Energies -1676.913673 Eh
Sum of electronic and thermal Enthalpies -1676.912729 Eh
Sum of electronic and thermal Free Energies -1676.978533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 3.1278 -1.4952 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8008 -120.5569 -114.8451 -2.2153 1.1861 -0.2233

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