GENERAL INFO

Title: TpBr3CuNH_Si_t_v1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36495
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: -2487.68183374 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7552 0.6639 5.2510 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6806 -372.1936 -376.5083 10.6346 -27.5435 -3.6775

JOB |

Energies

Energy Value Units
SCF Done: -2487.68183374 Eh
Zero-point correction 0.417845 Eh
Thermal correction to Energy 0.469866 Eh
Thermal correction to Enthalpy 0.470810 Eh
Thermal correction to Gibbs Free Energy 0.319205 Eh
Sum of electronic and zero-point Energies -2487.263989 Eh
Sum of electronic and thermal Energies -2487.211968 Eh
Sum of electronic and thermal Enthalpies -2487.211023 Eh
Sum of electronic and thermal Free Energies -2487.362629 Eh

Spin

S^2

S**2 before annihilation = 2.0104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7552 0.6639 5.2510 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6806 -372.1936 -376.5084 10.6346 -27.5435 -3.6775

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