GENERAL INFO

Title: zn-COOH_cyclam-3e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97317
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H36N5O3Zn
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: -1692.17231317 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.5781 12.5171 2.9318 23.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-502.0093 -21.1340 -178.1757 -55.9978 -154.1495 132.6640

JOB |

Energies

Energy Value Units
SCF Done: -1692.17231317 Eh
Zero-point correction 0.620670 Eh
Thermal correction to Energy 0.654779 Eh
Thermal correction to Enthalpy 0.655723 Eh
Thermal correction to Gibbs Free Energy 0.554067 Eh
Sum of electronic and zero-point Energies -1691.551644 Eh
Sum of electronic and thermal Energies -1691.517534 Eh
Sum of electronic and thermal Enthalpies -1691.516590 Eh
Sum of electronic and thermal Free Energies -1691.618246 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.5782 12.5171 2.9318 23.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-502.0098 -21.1341 -178.1756 -55.9979 -154.1498 132.6640

Report data Creative Commons License
This HTML file Creative Commons License