GENERAL INFO

Title: TpBr3CuNH_Si_t_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36500
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: -2487.67510491 Eh

Spin

S^2

S**2 before annihilation = 2.0089

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2275 -1.8845 -1.5489 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.9927 -336.3507 -366.9849 18.7107 -0.4635 -6.1405

JOB |

Energies

Energy Value Units
SCF Done: -2487.67510491 Eh
Zero-point correction 0.418339 Eh
Thermal correction to Energy 0.470270 Eh
Thermal correction to Enthalpy 0.471214 Eh
Thermal correction to Gibbs Free Energy 0.318977 Eh
Sum of electronic and zero-point Energies -2487.256766 Eh
Sum of electronic and thermal Energies -2487.204835 Eh
Sum of electronic and thermal Enthalpies -2487.203891 Eh
Sum of electronic and thermal Free Energies -2487.356128 Eh

Spin

S^2

S**2 before annihilation = 2.0089

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2275 -1.8845 -1.5489 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.9928 -336.3507 -366.9849 18.7107 -0.4635 -6.1405

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