GENERAL INFO

Title: 000293787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3N2O2
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: -2139.65741469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8855 -0.0026 -7.3470 7.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3511 -135.9561 -138.4569 0.0258 -18.8416 -0.0261

JOB |

Energies

Energy Value Units
SCF Done: -2139.65740947 Eh
Zero-point correction 0.193897 Eh
Thermal correction to Energy 0.211933 Eh
Thermal correction to Enthalpy 0.212877 Eh
Thermal correction to Gibbs Free Energy 0.142574 Eh
Sum of electronic and zero-point Energies -2139.463512 Eh
Sum of electronic and thermal Energies -2139.445476 Eh
Sum of electronic and thermal Enthalpies -2139.444532 Eh
Sum of electronic and thermal Free Energies -2139.514835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0059 0.0278 7.3314 7.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2344 -135.9563 -138.0178 -0.1206 -23.5001 0.0092

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