GENERAL INFO

Title: 000249611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl2N2
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: -1682.27154294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7809 -3.7906 -0.0280 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2359 -119.1751 -141.0427 7.9869 -1.2935 -0.3936

JOB |

Energies

Energy Value Units
SCF Done: -1682.27154901 Eh
Zero-point correction 0.222376 Eh
Thermal correction to Energy 0.238513 Eh
Thermal correction to Enthalpy 0.239457 Eh
Thermal correction to Gibbs Free Energy 0.177214 Eh
Sum of electronic and zero-point Energies -1682.049173 Eh
Sum of electronic and thermal Energies -1682.033036 Eh
Sum of electronic and thermal Enthalpies -1682.032092 Eh
Sum of electronic and thermal Free Energies -1682.094335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9230 -3.7183 0.1350 4.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1214 -118.0344 -141.0514 -4.4985 -1.1589 -0.2204

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