GENERAL INFO

Title: 000252766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N3
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: -1546.02127563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1041 -0.0100 0.0404 1.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9866 -117.5847 -109.4987 0.0397 1.7224 1.5698

JOB |

Energies

Energy Value Units
SCF Done: -1546.02125566 Eh
Zero-point correction 0.184376 Eh
Thermal correction to Energy 0.199367 Eh
Thermal correction to Enthalpy 0.200311 Eh
Thermal correction to Gibbs Free Energy 0.140361 Eh
Sum of electronic and zero-point Energies -1545.836880 Eh
Sum of electronic and thermal Energies -1545.821889 Eh
Sum of electronic and thermal Enthalpies -1545.820945 Eh
Sum of electronic and thermal Free Energies -1545.880894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1031 0.0627 0.0107 1.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3937 -109.1154 -117.8803 2.3335 0.0412 0.0386

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