GENERAL INFO

Title: 000180858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2 F 6 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: -2864.88405054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4050 -6.1648 -0.3160 8.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3312 -204.1560 -194.9258 28.0775 -13.1477 3.9908

JOB |

Energies

Energy Value Units
SCF Done: -2864.88404872 Eh
Zero-point correction 0.220245 Eh
Thermal correction to Energy 0.249485 Eh
Thermal correction to Enthalpy 0.250429 Eh
Thermal correction to Gibbs Free Energy 0.154089 Eh
Sum of electronic and zero-point Energies -2864.663804 Eh
Sum of electronic and thermal Energies -2864.634564 Eh
Sum of electronic and thermal Enthalpies -2864.633620 Eh
Sum of electronic and thermal Free Energies -2864.729960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1202 6.0347 2.2931 8.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1471 -201.2188 -199.0079 23.0613 25.6926 -5.0993

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