GENERAL INFO

Title: zn-COOH_cyclam-2e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97318
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H36N5O3Zn
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1692.08771080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1246 43.9768 47.7006 69.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0514 214.3008 250.5501 230.0454 258.8500 429.6901

JOB |

Energies

Energy Value Units
SCF Done: -1692.08771080 Eh
Zero-point correction 0.625226 Eh
Thermal correction to Energy 0.658983 Eh
Thermal correction to Enthalpy 0.659927 Eh
Thermal correction to Gibbs Free Energy 0.559990 Eh
Sum of electronic and zero-point Energies -1691.462485 Eh
Sum of electronic and thermal Energies -1691.428728 Eh
Sum of electronic and thermal Enthalpies -1691.427784 Eh
Sum of electronic and thermal Free Energies -1691.527721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1246 43.9767 47.7006 69.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0515 214.3008 250.5501 230.0453 258.8500 429.6900

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