GENERAL INFO

Title: I13-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C4H7CuF3NO
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -783.090432082 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.0496 60.1208 8.4952 69.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
165.9727 694.9139 -46.9860 427.1479 62.6673 108.0295

JOB |

Energies

Energy Value Units
SCF Done: -783.090432082 Eh
Zero-point correction 0.116876 Eh
Thermal correction to Energy 0.131067 Eh
Thermal correction to Enthalpy 0.132090 Eh
Thermal correction to Gibbs Free Energy 0.069574 Eh
Sum of electronic and zero-point Energies -782.973556 Eh
Sum of electronic and thermal Energies -782.959365 Eh
Sum of electronic and thermal Enthalpies -782.958342 Eh
Sum of electronic and thermal Free Energies -783.020858 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.0496 60.1208 8.4952 69.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
165.9727 694.9138 -46.9860 427.1479 62.6673 108.0295

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