GENERAL INFO

Title: TpBr3CuN_SiH_t_v1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36484
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: -2487.66581063 Eh

Spin

S^2

S**2 before annihilation = 2.0156

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 -0.8648 5.5039 5.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.8183 -370.1580 -378.8518 12.7482 -32.9781 -3.5298

JOB |

Energies

Energy Value Units
SCF Done: -2487.66581063 Eh
Zero-point correction 0.414884 Eh
Thermal correction to Energy 0.467275 Eh
Thermal correction to Enthalpy 0.468219 Eh
Thermal correction to Gibbs Free Energy 0.314592 Eh
Sum of electronic and zero-point Energies -2487.250927 Eh
Sum of electronic and thermal Energies -2487.198536 Eh
Sum of electronic and thermal Enthalpies -2487.197591 Eh
Sum of electronic and thermal Free Energies -2487.351219 Eh

Spin

S^2

S**2 before annihilation = 2.0156

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 -0.8648 5.5039 5.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.8183 -370.1580 -378.8518 12.7482 -32.9782 -3.5297

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