GENERAL INFO

Title: zn-CO_cyclam-1e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97320
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H35N5O2Zn
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: -1616.18606975 Eh

Spin

S^2

S**2 before annihilation = 0.7679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3671 56.8845 66.1436 87.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.9889 414.9654 672.4591 88.4168 56.4941 716.2053

JOB |

Energies

Energy Value Units
SCF Done: -1616.18606975 Eh
Zero-point correction 0.606382 Eh
Thermal correction to Energy 0.639704 Eh
Thermal correction to Enthalpy 0.640649 Eh
Thermal correction to Gibbs Free Energy 0.540793 Eh
Sum of electronic and zero-point Energies -1615.579687 Eh
Sum of electronic and thermal Energies -1615.546365 Eh
Sum of electronic and thermal Enthalpies -1615.545421 Eh
Sum of electronic and thermal Free Energies -1615.645277 Eh

Spin

S^2

S**2 before annihilation = 0.7679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3670 56.8845 66.1435 87.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.9884 414.9654 672.4589 88.4169 56.4943 716.2051

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