GENERAL INFO

Title: TpBr3Cu_HNSi_s_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C24H20BBr9CuN7O2SiS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2487.80218887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9769 -0.2564 -3.3208 13.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7964 -377.6470 -384.6686 -15.2657 -5.1734 -13.4003

JOB |

Energies

Energy Value Units
SCF Done: -2487.80218887 Eh
Zero-point correction 0.420883 Eh
Thermal correction to Energy 0.471894 Eh
Thermal correction to Enthalpy 0.472838 Eh
Thermal correction to Gibbs Free Energy 0.324036 Eh
Sum of electronic and zero-point Energies -2487.381306 Eh
Sum of electronic and thermal Energies -2487.330295 Eh
Sum of electronic and thermal Enthalpies -2487.329351 Eh
Sum of electronic and thermal Free Energies -2487.478153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9769 -0.2564 -3.3208 13.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7965 -377.6470 -384.6687 -15.2657 -5.1735 -13.4003

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