GENERAL INFO

Title: 000179323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 8 Cl 1 F 15 N 2 O 3 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: -3569.23793681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 1.4115 -0.4096 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5992 -301.5375 -284.7700 -3.6394 9.0548 12.7899

JOB |

Energies

Energy Value Units
SCF Done: -3569.23793738 Eh
Zero-point correction 0.285317 Eh
Thermal correction to Energy 0.327338 Eh
Thermal correction to Enthalpy 0.328282 Eh
Thermal correction to Gibbs Free Energy 0.197208 Eh
Sum of electronic and zero-point Energies -3568.952621 Eh
Sum of electronic and thermal Energies -3568.910600 Eh
Sum of electronic and thermal Enthalpies -3568.909656 Eh
Sum of electronic and thermal Free Energies -3569.040729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 -1.8301 0.3373 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5296 -287.7751 -279.4541 8.2428 -12.0179 -0.0055

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