GENERAL INFO

Title: TpBr3CuN_SiH_t_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36483
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: -2487.66551060 Eh

Spin

S^2

S**2 before annihilation = 2.0157

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5146 -0.1277 6.0404 6.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9543 -373.4389 -381.5621 10.6269 -34.5558 -5.5829

JOB |

Energies

Energy Value Units
SCF Done: -2487.66551060 Eh
Zero-point correction 0.415293 Eh
Thermal correction to Energy 0.467516 Eh
Thermal correction to Enthalpy 0.468460 Eh
Thermal correction to Gibbs Free Energy 0.315366 Eh
Sum of electronic and zero-point Energies -2487.250217 Eh
Sum of electronic and thermal Energies -2487.197995 Eh
Sum of electronic and thermal Enthalpies -2487.197051 Eh
Sum of electronic and thermal Free Energies -2487.350145 Eh

Spin

S^2

S**2 before annihilation = 2.0157

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5146 -0.1277 6.0404 6.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9544 -373.4390 -381.5622 10.6269 -34.5558 -5.5829

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