GENERAL INFO

Title: 000278394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2N3
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: -1391.42712536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3776 2.4079 0.0023 5.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1908 -91.0684 -87.9580 4.8536 0.0076 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1391.42708871 Eh
Zero-point correction 0.116258 Eh
Thermal correction to Energy 0.127242 Eh
Thermal correction to Enthalpy 0.128186 Eh
Thermal correction to Gibbs Free Energy 0.078328 Eh
Sum of electronic and zero-point Energies -1391.310831 Eh
Sum of electronic and thermal Energies -1391.299847 Eh
Sum of electronic and thermal Enthalpies -1391.298903 Eh
Sum of electronic and thermal Free Energies -1391.348760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1293 -2.8989 0.0017 5.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7247 -88.8105 -87.9585 7.4349 -0.0077 -0.0003

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