GENERAL INFO

Title: 000293356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl2N3
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: -1505.56161834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0632 0.9293 0.1873 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0674 -99.7706 -106.1904 4.9256 0.2850 0.7826

JOB |

Energies

Energy Value Units
SCF Done: -1505.56157896 Eh
Zero-point correction 0.132678 Eh
Thermal correction to Energy 0.146121 Eh
Thermal correction to Enthalpy 0.147065 Eh
Thermal correction to Gibbs Free Energy 0.089908 Eh
Sum of electronic and zero-point Energies -1505.428901 Eh
Sum of electronic and thermal Energies -1505.415458 Eh
Sum of electronic and thermal Enthalpies -1505.414514 Eh
Sum of electronic and thermal Free Energies -1505.471671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1103 -0.6460 0.0165 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8058 -100.0932 -106.2732 8.1910 0.0491 0.1733

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