GENERAL INFO

Title: CCuPMe3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478868
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C5H11CuNP
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91 - Grimme-D3(BJ)
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
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -790.616620466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3226 -5.8741 -1.8633 12.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8555 -72.8210 -62.5302 -10.7928 -4.7650 -4.5168

JOB |

Energies

Energy Value Units
SCF Done: -790.616620466 Eh
Zero-point correction 0.149374 Eh
Thermal correction to Energy 0.162005 Eh
Thermal correction to Enthalpy 0.162949 Eh
Thermal correction to Gibbs Free Energy 0.109005 Eh
Sum of electronic and zero-point Energies -790.467246 Eh
Sum of electronic and thermal Energies -790.454616 Eh
Sum of electronic and thermal Enthalpies -790.453671 Eh
Sum of electronic and thermal Free Energies -790.507616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3226 -5.8741 -1.8633 12.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8555 -72.8210 -62.5302 -10.7928 -4.7650 -4.5168

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