GENERAL INFO

Title: 000097463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 N 2 O 2
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: -1449.54972276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6087 -2.7384 -0.6693 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1353 -78.3913 -92.0927 7.5413 3.5396 0.5082

JOB |

Energies

Energy Value Units
SCF Done: -1449.54972836 Eh
Zero-point correction 0.124844 Eh
Thermal correction to Energy 0.137614 Eh
Thermal correction to Enthalpy 0.138558 Eh
Thermal correction to Gibbs Free Energy 0.084364 Eh
Sum of electronic and zero-point Energies -1449.424885 Eh
Sum of electronic and thermal Energies -1449.412115 Eh
Sum of electronic and thermal Enthalpies -1449.411170 Eh
Sum of electronic and thermal Free Energies -1449.465365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 2.6855 0.7954 3.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3907 -79.3330 -91.7728 -9.2049 -3.6834 1.0590

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