GENERAL INFO

Title: /C6F5_Bpin/PhI OATS_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53672
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C24H13CuF5IN2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1739.91241389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7342 1.5480 -11.9707 15.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2354 -188.1156 -197.4728 -4.4684 28.4011 25.7949

JOB |

Energies

Energy Value Units
SCF Done: -1739.91241389 Eh
Zero-point correction 0.311466 Eh
Thermal correction to Energy 0.340192 Eh
Thermal correction to Enthalpy 0.341136 Eh
Thermal correction to Gibbs Free Energy 0.246716 Eh
Sum of electronic and zero-point Energies -1739.600948 Eh
Sum of electronic and thermal Energies -1739.572222 Eh
Sum of electronic and thermal Enthalpies -1739.571278 Eh
Sum of electronic and thermal Free Energies -1739.665698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7342 1.5480 -11.9707 15.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2353 -188.1156 -197.4728 -4.4684 28.4011 25.7949

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