GENERAL INFO

Title: 000016786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 N 2 O 1
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: -1374.47235700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9179 -5.7776 1.5369 6.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4462 -83.6280 -85.8809 2.8468 4.3750 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1374.47240123 Eh
Zero-point correction 0.122733 Eh
Thermal correction to Energy 0.134259 Eh
Thermal correction to Enthalpy 0.135203 Eh
Thermal correction to Gibbs Free Energy 0.083922 Eh
Sum of electronic and zero-point Energies -1374.349668 Eh
Sum of electronic and thermal Energies -1374.338142 Eh
Sum of electronic and thermal Enthalpies -1374.337198 Eh
Sum of electronic and thermal Free Energies -1374.388479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 5.4499 0.7614 6.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0510 -78.3488 -87.1339 5.6786 -1.9110 -2.1513

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