GENERAL INFO

Title: 000180799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2 F 6 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: -2789.81872187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5313 3.4790 0.3691 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3101 -190.1971 -189.9228 -49.2787 12.0319 0.5563

JOB |

Energies

Energy Value Units
SCF Done: -2789.81873901 Eh
Zero-point correction 0.217734 Eh
Thermal correction to Energy 0.245609 Eh
Thermal correction to Enthalpy 0.246553 Eh
Thermal correction to Gibbs Free Energy 0.152532 Eh
Sum of electronic and zero-point Energies -2789.601005 Eh
Sum of electronic and thermal Energies -2789.573130 Eh
Sum of electronic and thermal Enthalpies -2789.572186 Eh
Sum of electronic and thermal Free Energies -2789.666207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5122 3.4648 0.6640 6.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0720 -190.9097 -189.9906 44.4923 26.8568 -0.0404

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