GENERAL INFO

Title: 000286439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3N2O3
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: -2212.38786964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6268 2.7346 1.7384 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0007 -148.5656 -143.5499 -15.1401 2.8409 -1.2895

JOB |

Energies

Energy Value Units
SCF Done: -2212.38792435 Eh
Zero-point correction 0.155385 Eh
Thermal correction to Energy 0.172701 Eh
Thermal correction to Enthalpy 0.173646 Eh
Thermal correction to Gibbs Free Energy 0.109435 Eh
Sum of electronic and zero-point Energies -2212.232540 Eh
Sum of electronic and thermal Energies -2212.215223 Eh
Sum of electronic and thermal Enthalpies -2212.214279 Eh
Sum of electronic and thermal Free Energies -2212.278490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9116 2.4645 -1.8488 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1777 -150.5238 -143.8503 14.7141 2.2686 1.6248

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