GENERAL INFO

Title: TpBr3Cu_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C9HBBr9CuN6
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: -1011.75573165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0023 -0.4485 -0.4210 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7119 -245.0950 -244.3320 5.9151 7.8039 2.0793

JOB |

Energies

Energy Value Units
SCF Done: -1011.75573165 Eh
Zero-point correction 0.107727 Eh
Thermal correction to Energy 0.136112 Eh
Thermal correction to Enthalpy 0.137056 Eh
Thermal correction to Gibbs Free Energy 0.038728 Eh
Sum of electronic and zero-point Energies -1011.648005 Eh
Sum of electronic and thermal Energies -1011.619620 Eh
Sum of electronic and thermal Enthalpies -1011.618676 Eh
Sum of electronic and thermal Free Energies -1011.717003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0023 -0.4485 -0.4210 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7119 -245.0950 -244.3321 5.9151 7.8039 2.0793

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