GENERAL INFO

Title: TpBr3CuN_s_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C16H8BBr9CuN7O2S
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: -1885.97907013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8519 -0.2947 5.3681 5.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0047 -303.2377 -328.3143 10.1797 -29.8239 -3.8313

JOB |

Energies

Energy Value Units
SCF Done: -1885.97907013 Eh
Zero-point correction 0.240163 Eh
Thermal correction to Energy 0.280265 Eh
Thermal correction to Enthalpy 0.281209 Eh
Thermal correction to Gibbs Free Energy 0.155971 Eh
Sum of electronic and zero-point Energies -1885.738907 Eh
Sum of electronic and thermal Energies -1885.698805 Eh
Sum of electronic and thermal Enthalpies -1885.697861 Eh
Sum of electronic and thermal Free Energies -1885.823099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8519 -0.2947 5.3682 5.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0047 -303.2376 -328.3143 10.1797 -29.8240 -3.8313

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