GENERAL INFO

Title: 000024783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 3 F 1 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: -1956.18231166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2988 -1.4794 -1.5056 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3805 -105.2072 -104.0989 2.3947 5.9241 -2.5399

JOB |

Energies

Energy Value Units
SCF Done: -1956.18232670 Eh
Zero-point correction 0.142292 Eh
Thermal correction to Energy 0.157825 Eh
Thermal correction to Enthalpy 0.158769 Eh
Thermal correction to Gibbs Free Energy 0.096664 Eh
Sum of electronic and zero-point Energies -1956.040035 Eh
Sum of electronic and thermal Energies -1956.024501 Eh
Sum of electronic and thermal Enthalpies -1956.023557 Eh
Sum of electronic and thermal Free Energies -1956.085663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0997 1.6263 1.8668 4.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5276 -105.0216 -105.3291 -5.4970 -7.1577 -3.4321

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