GENERAL INFO

Title: /Cu/BS1/NHC B5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68890
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H18BrCuN2
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3537.06467859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3372 -7.5747 -7.7193 10.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1297 -204.0884 -168.7899 -12.0979 5.4256 -62.6461

JOB |

Energies

Energy Value Units
SCF Done: -3537.06467859 Eh
Zero-point correction 0.314773 Eh
Thermal correction to Energy 0.336046 Eh
Thermal correction to Enthalpy 0.336991 Eh
Thermal correction to Gibbs Free Energy 0.261209 Eh
Sum of electronic and zero-point Energies -3536.749905 Eh
Sum of electronic and thermal Energies -3536.728632 Eh
Sum of electronic and thermal Enthalpies -3536.727688 Eh
Sum of electronic and thermal Free Energies -3536.803470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3372 -7.5747 -7.7193 10.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1297 -204.0885 -168.7899 -12.0979 5.4256 -62.6462

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