GENERAL INFO

Title: 000296473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2F3N5O
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: -2070.83980891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3290 -1.4757 -0.8308 4.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2010 -165.0656 -149.6170 -15.2912 -0.7424 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -2070.83970159 Eh
Zero-point correction 0.271055 Eh
Thermal correction to Energy 0.292332 Eh
Thermal correction to Enthalpy 0.293276 Eh
Thermal correction to Gibbs Free Energy 0.218216 Eh
Sum of electronic and zero-point Energies -2070.568647 Eh
Sum of electronic and thermal Energies -2070.547369 Eh
Sum of electronic and thermal Enthalpies -2070.546425 Eh
Sum of electronic and thermal Free Energies -2070.621485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4272 1.1498 0.8277 4.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3810 -166.5524 -149.6207 17.4214 1.4496 -0.4999

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