GENERAL INFO

Title: 000180839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2 F 6 N 2 O 4 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: -2939.93978320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6458 -5.4577 -1.3336 12.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0227 -205.3963 -207.0731 28.1552 22.6279 -1.1552

JOB |

Energies

Energy Value Units
SCF Done: -2939.93973606 Eh
Zero-point correction 0.223490 Eh
Thermal correction to Energy 0.253794 Eh
Thermal correction to Enthalpy 0.254738 Eh
Thermal correction to Gibbs Free Energy 0.156899 Eh
Sum of electronic and zero-point Energies -2939.716246 Eh
Sum of electronic and thermal Energies -2939.685942 Eh
Sum of electronic and thermal Enthalpies -2939.684998 Eh
Sum of electronic and thermal Free Energies -2939.782837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7529 3.9606 3.6845 12.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4656 -207.3481 -205.9168 35.1921 14.5806 -1.3032

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