GENERAL INFO

Title: zn-vac_cyclam-1e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97313
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C28H35N5OZn
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: 1 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: -1502.86089729 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3316 56.8145 65.8146 87.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.8684 421.0588 672.9945 80.8291 45.4226 711.9100

JOB |

Energies

Energy Value Units
SCF Done: -1502.86089729 Eh
Zero-point correction 0.599758 Eh
Thermal correction to Energy 0.629450 Eh
Thermal correction to Enthalpy 0.630394 Eh
Thermal correction to Gibbs Free Energy 0.540138 Eh
Sum of electronic and zero-point Energies -1502.261139 Eh
Sum of electronic and thermal Energies -1502.231447 Eh
Sum of electronic and thermal Enthalpies -1502.230503 Eh
Sum of electronic and thermal Free Energies -1502.320759 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3316 56.8145 65.8146 87.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.8683 421.0587 672.9945 80.8291 45.4226 711.9100

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