GENERAL INFO

Title: NCuTHF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478853
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C6H10CuNO
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: -561.932454648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4150 -9.9382 -5.3423 12.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7027 -108.5581 -82.4636 21.2399 15.8756 -33.1274

JOB |

Energies

Energy Value Units
SCF Done: -561.932454648 Eh
Zero-point correction 0.152005 Eh
Thermal correction to Energy 0.163497 Eh
Thermal correction to Enthalpy 0.164441 Eh
Thermal correction to Gibbs Free Energy 0.111055 Eh
Sum of electronic and zero-point Energies -561.780450 Eh
Sum of electronic and thermal Energies -561.768958 Eh
Sum of electronic and thermal Enthalpies -561.768013 Eh
Sum of electronic and thermal Free Energies -561.821400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4150 -9.9382 -5.3423 12.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7027 -108.5581 -82.4636 21.2399 15.8756 -33.1274

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