GENERAL INFO

Title: 000295328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189967
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: -2162.91721946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3606 0.8805 0.5113 1.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6296 -149.3163 -143.8544 -3.6693 4.2413 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -2162.91724018 Eh
Zero-point correction 0.234891 Eh
Thermal correction to Energy 0.254959 Eh
Thermal correction to Enthalpy 0.255903 Eh
Thermal correction to Gibbs Free Energy 0.182395 Eh
Sum of electronic and zero-point Energies -2162.682349 Eh
Sum of electronic and thermal Energies -2162.662281 Eh
Sum of electronic and thermal Enthalpies -2162.661337 Eh
Sum of electronic and thermal Free Energies -2162.734845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 0.9146 -0.3861 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5299 -148.9433 -143.2934 3.4524 4.6042 1.9893

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