GENERAL INFO

Title: 000262506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N2O
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: -1489.82062346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 0.3277 -0.9488 1.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8567 -106.3868 -102.8327 -14.1998 4.7109 -0.4970

JOB |

Energies

Energy Value Units
SCF Done: -1489.82063367 Eh
Zero-point correction 0.162359 Eh
Thermal correction to Energy 0.175468 Eh
Thermal correction to Enthalpy 0.176412 Eh
Thermal correction to Gibbs Free Energy 0.121561 Eh
Sum of electronic and zero-point Energies -1489.658274 Eh
Sum of electronic and thermal Energies -1489.645166 Eh
Sum of electronic and thermal Enthalpies -1489.644222 Eh
Sum of electronic and thermal Free Energies -1489.699073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8590 0.1520 -0.9399 1.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1657 -102.4808 -102.3047 -15.5728 5.4019 -1.6256

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