GENERAL INFO

Title: zn-CO2_cyclam-2e_M3_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97321
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H35N5O3Zn
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 3

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: -1691.56559879 Eh

Spin

S^2

S**2 before annihilation = 2.0191

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2947 8.7324 1.6980 19.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.7133 -96.0629 -210.8658 -42.5001 -122.2777 67.5256

JOB |

Energies

Energy Value Units
SCF Done: -1691.56559879 Eh
Zero-point correction 0.610105 Eh
Thermal correction to Energy 0.643915 Eh
Thermal correction to Enthalpy 0.644859 Eh
Thermal correction to Gibbs Free Energy 0.543505 Eh
Sum of electronic and zero-point Energies -1690.955494 Eh
Sum of electronic and thermal Energies -1690.921684 Eh
Sum of electronic and thermal Enthalpies -1690.920739 Eh
Sum of electronic and thermal Free Energies -1691.022093 Eh

Spin

S^2

S**2 before annihilation = 2.0191

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2947 8.7324 1.6980 19.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.7130 -96.0627 -210.8661 -42.4999 -122.2776 67.5256

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