GENERAL INFO

Title: 000155921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 F 3 O 2
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: -1257.98824229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5347 -0.9328 -0.5538 5.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4269 -88.1860 -95.3605 -1.0638 0.9817 -1.2851

JOB |

Energies

Energy Value Units
SCF Done: -1257.98823425 Eh
Zero-point correction 0.175380 Eh
Thermal correction to Energy 0.191488 Eh
Thermal correction to Enthalpy 0.192432 Eh
Thermal correction to Gibbs Free Energy 0.130259 Eh
Sum of electronic and zero-point Energies -1257.812854 Eh
Sum of electronic and thermal Energies -1257.796746 Eh
Sum of electronic and thermal Enthalpies -1257.795802 Eh
Sum of electronic and thermal Free Energies -1257.857976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2741 1.9733 -0.3083 5.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8144 -90.1560 -93.9445 1.2904 -0.6746 3.3341

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