GENERAL INFO

Title: 000105439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 F 15 N 1 O 2 Si 1 S 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: -4231.68651426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7692 3.4859 -3.9079 5.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1913 -236.3915 -247.7790 -17.8673 13.2196 -2.2874

JOB |

Energies

Energy Value Units
SCF Done: -4231.68653295 Eh
Zero-point correction 0.244737 Eh
Thermal correction to Energy 0.285706 Eh
Thermal correction to Enthalpy 0.286650 Eh
Thermal correction to Gibbs Free Energy 0.163353 Eh
Sum of electronic and zero-point Energies -4231.441796 Eh
Sum of electronic and thermal Energies -4231.400827 Eh
Sum of electronic and thermal Enthalpies -4231.399883 Eh
Sum of electronic and thermal Free Energies -4231.523180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 3.2633 -4.1079 5.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8405 -236.0873 -247.0033 -14.3270 10.7209 -3.5074

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