GENERAL INFO

Title: zn-cl_cyclam-1e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97324
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C28H35ClN5OZn
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1963.28553394 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3252 8.5547 1.5924 20.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.7159 -91.8378 -205.7962 -56.8658 -143.9368 63.5247

JOB |

Energies

Energy Value Units
SCF Done: -1963.28553394 Eh
Zero-point correction 0.599819 Eh
Thermal correction to Energy 0.631739 Eh
Thermal correction to Enthalpy 0.632683 Eh
Thermal correction to Gibbs Free Energy 0.536278 Eh
Sum of electronic and zero-point Energies -1962.685715 Eh
Sum of electronic and thermal Energies -1962.653795 Eh
Sum of electronic and thermal Enthalpies -1962.652851 Eh
Sum of electronic and thermal Free Energies -1962.749256 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3252 8.5548 1.5924 20.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.7161 -91.8377 -205.7962 -56.8658 -143.9369 63.5248

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