GENERAL INFO

Title: TpBr3CuNH_Si_t_v3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C24H20BBr9CuN7O2SiS
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2487.68025473 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4102 -3.4760 -1.5973 6.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.2420 -353.5487 -370.9513 23.7197 -12.0885 -2.1232

JOB |

Energies

Energy Value Units
SCF Done: -2487.68025473 Eh
Zero-point correction 0.419269 Eh
Thermal correction to Energy 0.470610 Eh
Thermal correction to Enthalpy 0.471554 Eh
Thermal correction to Gibbs Free Energy 0.323621 Eh
Sum of electronic and zero-point Energies -2487.260986 Eh
Sum of electronic and thermal Energies -2487.209645 Eh
Sum of electronic and thermal Enthalpies -2487.208701 Eh
Sum of electronic and thermal Free Energies -2487.356634 Eh

Spin

S^2

S**2 before annihilation = 2.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4102 -3.4760 -1.5973 6.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.2420 -353.5488 -370.9513 23.7197 -12.0885 -2.1232

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