GENERAL INFO

Title: 000184488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 F 6 N 1 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: -2198.89069403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9560 0.7235 4.3446 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5584 -171.3083 -157.5107 8.9813 15.1791 -2.1240

JOB |

Energies

Energy Value Units
SCF Done: -2198.89069481 Eh
Zero-point correction 0.197194 Eh
Thermal correction to Energy 0.221072 Eh
Thermal correction to Enthalpy 0.222016 Eh
Thermal correction to Gibbs Free Energy 0.135860 Eh
Sum of electronic and zero-point Energies -2198.693500 Eh
Sum of electronic and thermal Energies -2198.669623 Eh
Sum of electronic and thermal Enthalpies -2198.668679 Eh
Sum of electronic and thermal Free Energies -2198.754834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1223 2.2071 -4.5190 5.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8612 -173.8810 -157.9830 -4.9601 -13.5041 -11.3830

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