GENERAL INFO

Title: 000246860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl3N3
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: -2006.63941611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2189 3.3213 -2.7596 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8822 -114.3831 -120.6151 2.4721 -1.9127 8.5047

JOB |

Energies

Energy Value Units
SCF Done: -2006.63934903 Eh
Zero-point correction 0.198380 Eh
Thermal correction to Energy 0.215180 Eh
Thermal correction to Enthalpy 0.216124 Eh
Thermal correction to Gibbs Free Energy 0.149327 Eh
Sum of electronic and zero-point Energies -2006.440969 Eh
Sum of electronic and thermal Energies -2006.424169 Eh
Sum of electronic and thermal Enthalpies -2006.423225 Eh
Sum of electronic and thermal Free Energies -2006.490022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 4.1308 1.2786 4.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0838 -118.2471 -113.4075 -0.6562 -1.8770 -7.1617

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