GENERAL INFO

Title: zn-mecn_cyclam-1e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97316
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C30H38N6OZn
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: -1635.65299419 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5260 61.3595 71.4740 94.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.0082 497.9125 806.7389 80.2767 45.6683 832.9439

JOB |

Energies

Energy Value Units
SCF Done: -1635.65299419 Eh
Zero-point correction 0.645947 Eh
Thermal correction to Energy 0.680094 Eh
Thermal correction to Enthalpy 0.681038 Eh
Thermal correction to Gibbs Free Energy 0.579236 Eh
Sum of electronic and zero-point Energies -1635.007047 Eh
Sum of electronic and thermal Energies -1634.972901 Eh
Sum of electronic and thermal Enthalpies -1634.971956 Eh
Sum of electronic and thermal Free Energies -1635.073759 Eh

Spin

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5260 61.3595 71.4740 94.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.0088 497.9131 806.7396 80.2765 45.6680 832.9446

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