GENERAL INFO

Title: 000180808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 F 5 N 2 O 2 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: -2309.81985980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8273 -0.8311 -0.2667 8.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2511 -182.0979 -185.4300 4.1025 -12.5586 -1.4067

JOB |

Energies

Energy Value Units
SCF Done: -2309.81982470 Eh
Zero-point correction 0.291433 Eh
Thermal correction to Energy 0.319786 Eh
Thermal correction to Enthalpy 0.320730 Eh
Thermal correction to Gibbs Free Energy 0.226369 Eh
Sum of electronic and zero-point Energies -2309.528391 Eh
Sum of electronic and thermal Energies -2309.500039 Eh
Sum of electronic and thermal Enthalpies -2309.499094 Eh
Sum of electronic and thermal Free Energies -2309.593456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8639 0.3182 -0.1204 8.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7615 -182.3609 -185.0062 2.9108 13.9819 0.2140

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