GENERAL INFO

Title: TpBr3CuNH_Si_t_v5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36497
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: -2487.67684814 Eh

Spin

S^2

S**2 before annihilation = 2.0083

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6905 -2.8518 1.0995 4.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.8576 -345.4686 -370.2160 18.8286 -13.2656 2.3621

JOB |

Energies

Energy Value Units
SCF Done: -2487.67684814 Eh
Zero-point correction 0.418578 Eh
Thermal correction to Energy 0.470209 Eh
Thermal correction to Enthalpy 0.471154 Eh
Thermal correction to Gibbs Free Energy 0.321351 Eh
Sum of electronic and zero-point Energies -2487.258270 Eh
Sum of electronic and thermal Energies -2487.206639 Eh
Sum of electronic and thermal Enthalpies -2487.205695 Eh
Sum of electronic and thermal Free Energies -2487.355497 Eh

Spin

S^2

S**2 before annihilation = 2.0083

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6905 -2.8518 1.0995 4.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.8576 -345.4686 -370.2159 18.8286 -13.2656 2.3621

Report data Creative Commons License
This HTML file Creative Commons License