GENERAL INFO

Title: 000157542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 3 F 3 N 4 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: -2696.66825997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3140 -0.2749 0.0573 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8384 -191.5733 -176.8191 -2.8269 -0.9176 5.1219

JOB |

Energies

Energy Value Units
SCF Done: -2696.66826748 Eh
Zero-point correction 0.185838 Eh
Thermal correction to Energy 0.210776 Eh
Thermal correction to Enthalpy 0.211721 Eh
Thermal correction to Gibbs Free Energy 0.128348 Eh
Sum of electronic and zero-point Energies -2696.482430 Eh
Sum of electronic and thermal Energies -2696.457491 Eh
Sum of electronic and thermal Enthalpies -2696.456547 Eh
Sum of electronic and thermal Free Energies -2696.539919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2806 0.5394 -0.2745 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1609 -191.2320 -176.4915 -3.8826 3.0111 4.6458

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