GENERAL INFO

Title: 000179914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Cl 3 F 6 N 3 O 4
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: -2978.11759627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 1.9207 0.2722 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4550 -196.4190 -200.4118 -13.8073 -2.5521 9.2146

JOB |

Energies

Energy Value Units
SCF Done: -2978.11765564 Eh
Zero-point correction 0.173088 Eh
Thermal correction to Energy 0.200474 Eh
Thermal correction to Enthalpy 0.201418 Eh
Thermal correction to Gibbs Free Energy 0.111792 Eh
Sum of electronic and zero-point Energies -2977.944568 Eh
Sum of electronic and thermal Energies -2977.917181 Eh
Sum of electronic and thermal Enthalpies -2977.916237 Eh
Sum of electronic and thermal Free Energies -2978.005864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 0.4959 1.8885 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8085 -205.5514 -188.3577 -2.1280 -11.0097 -3.0640

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