GENERAL INFO

Title: 000295330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3NO2
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: -2162.91690519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6917 1.0425 -1.4350 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9746 -145.7174 -143.1238 -0.6929 -9.8269 -0.8039

JOB |

Energies

Energy Value Units
SCF Done: -2162.91687789 Eh
Zero-point correction 0.235046 Eh
Thermal correction to Energy 0.254984 Eh
Thermal correction to Enthalpy 0.255928 Eh
Thermal correction to Gibbs Free Energy 0.182924 Eh
Sum of electronic and zero-point Energies -2162.681831 Eh
Sum of electronic and thermal Energies -2162.661894 Eh
Sum of electronic and thermal Enthalpies -2162.660950 Eh
Sum of electronic and thermal Free Energies -2162.733954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9087 -0.9569 1.2017 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3414 -145.6646 -140.0485 0.6621 5.2478 1.2213

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