GENERAL INFO

Title: NCuMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478858
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C3H5CuN
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: -1 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: -369.527726898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2601 -0.1492 -6.8567 9.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8811 -46.3109 -67.7268 6.9057 20.1752 -10.0273

JOB |

Energies

Energy Value Units
SCF Done: -369.527726898 Eh
Zero-point correction 0.066651 Eh
Thermal correction to Energy 0.074956 Eh
Thermal correction to Enthalpy 0.075900 Eh
Thermal correction to Gibbs Free Energy 0.033762 Eh
Sum of electronic and zero-point Energies -369.461076 Eh
Sum of electronic and thermal Energies -369.452771 Eh
Sum of electronic and thermal Enthalpies -369.451826 Eh
Sum of electronic and thermal Free Energies -369.493965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2601 -0.1492 -6.8567 9.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8811 -46.3109 -67.7268 6.9057 20.1752 -10.0273

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