GENERAL INFO

Title: 000031158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 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: -1569.27061209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 5.1795 -0.2183 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4260 -108.8799 -115.5980 -6.9647 0.7735 -0.5788

JOB |

Energies

Energy Value Units
SCF Done: -1569.27060727 Eh
Zero-point correction 0.223721 Eh
Thermal correction to Energy 0.239774 Eh
Thermal correction to Enthalpy 0.240718 Eh
Thermal correction to Gibbs Free Energy 0.176261 Eh
Sum of electronic and zero-point Energies -1569.046886 Eh
Sum of electronic and thermal Energies -1569.030834 Eh
Sum of electronic and thermal Enthalpies -1569.029889 Eh
Sum of electronic and thermal Free Energies -1569.094347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8196 5.1960 -0.0589 5.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5617 -106.7930 -115.6340 6.7771 -0.1058 0.1467

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