GENERAL INFO

Title: 000264454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl3O2
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: -2186.12363810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0946 0.2647 2.2730 2.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0663 -141.8029 -144.4414 -8.0048 10.6045 -3.7189

JOB |

Energies

Energy Value Units
SCF Done: -2186.12365163 Eh
Zero-point correction 0.273356 Eh
Thermal correction to Energy 0.294123 Eh
Thermal correction to Enthalpy 0.295067 Eh
Thermal correction to Gibbs Free Energy 0.220906 Eh
Sum of electronic and zero-point Energies -2185.850296 Eh
Sum of electronic and thermal Energies -2185.829528 Eh
Sum of electronic and thermal Enthalpies -2185.828584 Eh
Sum of electronic and thermal Free Energies -2185.902746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4028 0.5952 2.1745 2.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8114 -139.1476 -143.8868 -10.5168 -5.3462 3.6672

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