GENERAL INFO

Title: TpBr3CuN_t_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C16H8BBr9CuN7O2S
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: -1886.00803414 Eh

Spin

S^2

S**2 before annihilation = 2.0157

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3261 -0.5705 7.4200 7.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6120 -308.1191 -330.6937 9.9199 -30.6964 -6.4768

JOB |

Energies

Energy Value Units
SCF Done: -1886.00803414 Eh
Zero-point correction 0.240071 Eh
Thermal correction to Energy 0.280129 Eh
Thermal correction to Enthalpy 0.281073 Eh
Thermal correction to Gibbs Free Energy 0.155911 Eh
Sum of electronic and zero-point Energies -1885.767963 Eh
Sum of electronic and thermal Energies -1885.727905 Eh
Sum of electronic and thermal Enthalpies -1885.726961 Eh
Sum of electronic and thermal Free Energies -1885.852123 Eh

Spin

S^2

S**2 before annihilation = 2.0157

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3261 -0.5705 7.4200 7.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6120 -308.1191 -330.6937 9.9199 -30.6964 -6.4768

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