GENERAL INFO

Title: 000267868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164859
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: -1677.11233018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 -8.2349 1.9803 8.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8142 -104.4845 -112.0608 14.3889 -5.0856 -2.9148

JOB |

Energies

Energy Value Units
SCF Done: -1677.11230523 Eh
Zero-point correction 0.167136 Eh
Thermal correction to Energy 0.183738 Eh
Thermal correction to Enthalpy 0.184682 Eh
Thermal correction to Gibbs Free Energy 0.119494 Eh
Sum of electronic and zero-point Energies -1676.945169 Eh
Sum of electronic and thermal Energies -1676.928567 Eh
Sum of electronic and thermal Enthalpies -1676.927623 Eh
Sum of electronic and thermal Free Energies -1676.992812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7529 8.2394 0.1424 8.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9226 -101.7144 -112.9720 17.8005 1.8465 1.3340

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