GENERAL INFO

Title: 000206431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3N2O2
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: -2215.79865822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7217 1.3672 1.1953 2.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3552 -140.2590 -142.4361 3.6221 0.0298 0.4913

JOB |

Energies

Energy Value Units
SCF Done: -2215.79862156 Eh
Zero-point correction 0.207464 Eh
Thermal correction to Energy 0.226638 Eh
Thermal correction to Enthalpy 0.227582 Eh
Thermal correction to Gibbs Free Energy 0.156788 Eh
Sum of electronic and zero-point Energies -2215.591158 Eh
Sum of electronic and thermal Energies -2215.571984 Eh
Sum of electronic and thermal Enthalpies -2215.571039 Eh
Sum of electronic and thermal Free Energies -2215.641834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0038 0.9571 1.1543 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1374 -139.5401 -142.5016 -0.7137 0.4648 0.4416

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