GENERAL INFO

Title: zn-cl_cyclam_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97323
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C28H35ClN5OZn
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: -1963.20018293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5132 40.3280 45.0268 66.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8954 152.0834 197.7410 228.4088 273.0786 355.9669

JOB |

Energies

Energy Value Units
SCF Done: -1963.20018293 Eh
Zero-point correction 0.604193 Eh
Thermal correction to Energy 0.635788 Eh
Thermal correction to Enthalpy 0.636733 Eh
Thermal correction to Gibbs Free Energy 0.541767 Eh
Sum of electronic and zero-point Energies -1962.595990 Eh
Sum of electronic and thermal Energies -1962.564395 Eh
Sum of electronic and thermal Enthalpies -1962.563450 Eh
Sum of electronic and thermal Free Energies -1962.658415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5132 40.3280 45.0268 66.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8955 152.0835 197.7409 228.4088 273.0786 355.9669

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