GENERAL INFO

Title: 42-CuMAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116468
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C5H11CuN
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -449.155000603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5813 -0.2284 0.5610 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9551 -42.6998 -47.5449 2.1228 -2.1635 1.2342

JOB |

Energies

Energy Value Units
SCF Done: -449.155000602 Eh
Zero-point correction 0.157765 Eh
Thermal correction to Energy 0.166512 Eh
Thermal correction to Enthalpy 0.167456 Eh
Thermal correction to Gibbs Free Energy 0.123648 Eh
Sum of electronic and zero-point Energies -448.997236 Eh
Sum of electronic and thermal Energies -448.988489 Eh
Sum of electronic and thermal Enthalpies -448.987544 Eh
Sum of electronic and thermal Free Energies -449.031353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5813 -0.2284 0.5610 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9551 -42.6998 -47.5449 2.1228 -2.1635 1.2342

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