GENERAL INFO

Title: 000273515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2
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: -1529.96172082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9319 -3.1543 -1.0123 8.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7769 -120.3923 -108.1852 20.5352 1.0036 0.1206

JOB |

Energies

Energy Value Units
SCF Done: -1529.96172520 Eh
Zero-point correction 0.195842 Eh
Thermal correction to Energy 0.211324 Eh
Thermal correction to Enthalpy 0.212269 Eh
Thermal correction to Gibbs Free Energy 0.150819 Eh
Sum of electronic and zero-point Energies -1529.765884 Eh
Sum of electronic and thermal Energies -1529.750401 Eh
Sum of electronic and thermal Enthalpies -1529.749457 Eh
Sum of electronic and thermal Free Energies -1529.810907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4029 -1.5586 0.9249 8.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3287 -110.9006 -108.4150 -15.4232 -2.7150 -0.8061

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