GENERAL INFO

Title: 000109065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 F 3 N 1 O 1
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: -1811.67351003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 -3.2338 3.6780 4.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6856 -121.0877 -121.7371 -12.8735 -1.2165 3.7400

JOB |

Energies

Energy Value Units
SCF Done: -1811.67351005 Eh
Zero-point correction 0.196943 Eh
Thermal correction to Energy 0.215845 Eh
Thermal correction to Enthalpy 0.216789 Eh
Thermal correction to Gibbs Free Energy 0.145443 Eh
Sum of electronic and zero-point Energies -1811.476567 Eh
Sum of electronic and thermal Energies -1811.457665 Eh
Sum of electronic and thermal Enthalpies -1811.456721 Eh
Sum of electronic and thermal Free Energies -1811.528067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5805 3.5414 -3.3401 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2431 -123.3863 -118.9393 12.6234 3.5232 2.5972

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