GENERAL INFO

Title: 000257535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161774
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: -1546.00359926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8952 -1.5667 1.0390 2.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1101 -104.7483 -111.9686 3.3340 -2.9547 -8.6969

JOB |

Energies

Energy Value Units
SCF Done: -1546.00360775 Eh
Zero-point correction 0.184092 Eh
Thermal correction to Energy 0.198961 Eh
Thermal correction to Enthalpy 0.199905 Eh
Thermal correction to Gibbs Free Energy 0.139134 Eh
Sum of electronic and zero-point Energies -1545.819516 Eh
Sum of electronic and thermal Energies -1545.804647 Eh
Sum of electronic and thermal Enthalpies -1545.803703 Eh
Sum of electronic and thermal Free Energies -1545.864473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 1.9030 0.0000 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3580 -98.0143 -117.7506 -3.6763 -0.0325 0.0492

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