GENERAL INFO

Title: NCuPMe3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478864
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: -790.602746638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7109 5.4281 9.3348 13.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1557 -57.3161 -27.2392 -11.6492 -31.2501 11.9128

JOB |

Energies

Energy Value Units
SCF Done: -790.602746639 Eh
Zero-point correction 0.147653 Eh
Thermal correction to Energy 0.161153 Eh
Thermal correction to Enthalpy 0.162098 Eh
Thermal correction to Gibbs Free Energy 0.106123 Eh
Sum of electronic and zero-point Energies -790.455094 Eh
Sum of electronic and thermal Energies -790.441593 Eh
Sum of electronic and thermal Enthalpies -790.440649 Eh
Sum of electronic and thermal Free Energies -790.496624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7109 5.4281 9.3348 13.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1557 -57.3161 -27.2392 -11.6492 -31.2501 11.9128

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