GENERAL INFO

Title: 000071777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 8 Cl 2 F 8 N 2 O 3
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: -2704.56310530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8540 4.7597 3.3160 8.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7460 -199.5195 -202.2465 -38.4755 -16.1713 -0.9804

JOB |

Energies

Energy Value Units
SCF Done: -2704.56310312 Eh
Zero-point correction 0.231663 Eh
Thermal correction to Energy 0.261768 Eh
Thermal correction to Enthalpy 0.262712 Eh
Thermal correction to Gibbs Free Energy 0.163737 Eh
Sum of electronic and zero-point Energies -2704.331440 Eh
Sum of electronic and thermal Energies -2704.301335 Eh
Sum of electronic and thermal Enthalpies -2704.300391 Eh
Sum of electronic and thermal Free Energies -2704.399366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9044 5.2514 -2.3189 8.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4085 -201.2239 -201.4334 42.0559 -9.3264 1.1252

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