GENERAL INFO

Title: 000180807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106554
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: -2309.82368898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6260 0.2843 0.6440 8.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1688 -183.5596 -184.1634 21.6183 6.4224 -0.1915

JOB |

Energies

Energy Value Units
SCF Done: -2309.82367833 Eh
Zero-point correction 0.291170 Eh
Thermal correction to Energy 0.319671 Eh
Thermal correction to Enthalpy 0.320615 Eh
Thermal correction to Gibbs Free Energy 0.227222 Eh
Sum of electronic and zero-point Energies -2309.532509 Eh
Sum of electronic and thermal Energies -2309.504007 Eh
Sum of electronic and thermal Enthalpies -2309.503063 Eh
Sum of electronic and thermal Free Energies -2309.596457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6132 0.8422 -0.0360 8.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8835 -184.6589 -184.2648 -17.2212 -5.0284 -0.5780

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