GENERAL INFO

Title: 000274958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O
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: -1604.03208393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5704 -2.4718 -0.0112 8.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5853 -120.0939 -122.3075 -0.2718 0.0730 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1604.03209555 Eh
Zero-point correction 0.181469 Eh
Thermal correction to Energy 0.196239 Eh
Thermal correction to Enthalpy 0.197183 Eh
Thermal correction to Gibbs Free Energy 0.139373 Eh
Sum of electronic and zero-point Energies -1603.850627 Eh
Sum of electronic and thermal Energies -1603.835857 Eh
Sum of electronic and thermal Enthalpies -1603.834912 Eh
Sum of electronic and thermal Free Energies -1603.892723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3527 -3.1296 0.0112 8.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7094 -120.7518 -122.3087 -2.4337 0.0791 -0.0138

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