GENERAL INFO

Title: 000248045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N2
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: -1376.61510525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7402 2.5370 -1.7991 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0347 -82.1875 -91.5713 8.3942 -6.4508 -1.2055

JOB |

Energies

Energy Value Units
SCF Done: -1376.61510893 Eh
Zero-point correction 0.152411 Eh
Thermal correction to Energy 0.164256 Eh
Thermal correction to Enthalpy 0.165201 Eh
Thermal correction to Gibbs Free Energy 0.113117 Eh
Sum of electronic and zero-point Energies -1376.462698 Eh
Sum of electronic and thermal Energies -1376.450853 Eh
Sum of electronic and thermal Enthalpies -1376.449908 Eh
Sum of electronic and thermal Free Energies -1376.501992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7377 -2.3060 -2.0877 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1280 -83.3463 -90.9506 7.0547 7.4349 2.1092

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