GENERAL INFO

Title: zn-CO2_cyclam-1e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97322
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: 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: -1691.47948218 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.1210 40.4174 45.2699 66.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7054 143.4870 193.1180 239.2667 277.7638 357.2362

JOB |

Energies

Energy Value Units
SCF Done: -1691.47948218 Eh
Zero-point correction 0.614379 Eh
Thermal correction to Energy 0.647922 Eh
Thermal correction to Enthalpy 0.648867 Eh
Thermal correction to Gibbs Free Energy 0.548199 Eh
Sum of electronic and zero-point Energies -1690.865104 Eh
Sum of electronic and thermal Energies -1690.831560 Eh
Sum of electronic and thermal Enthalpies -1690.830616 Eh
Sum of electronic and thermal Free Energies -1690.931283 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.1210 40.4174 45.2699 66.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7054 143.4871 193.1180 239.2667 277.7637 357.2363

Report data Creative Commons License
This HTML file Creative Commons License