GENERAL INFO

Title: zn-CO_cyclam_2_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97319
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H35N5O2Zn
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: 2 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: -1616.09614458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
41.7471 89.1366 108.6136 146.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
38.5685 661.7549 1057.1918 381.8610 466.5418 1003.8023

JOB |

Energies

Energy Value Units
SCF Done: -1616.09614458 Eh
Zero-point correction 0.611127 Eh
Thermal correction to Energy 0.643994 Eh
Thermal correction to Enthalpy 0.644938 Eh
Thermal correction to Gibbs Free Energy 0.546551 Eh
Sum of electronic and zero-point Energies -1615.485017 Eh
Sum of electronic and thermal Energies -1615.452151 Eh
Sum of electronic and thermal Enthalpies -1615.451207 Eh
Sum of electronic and thermal Free Energies -1615.549594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
41.7471 89.1366 108.6136 146.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
38.5683 661.7552 1057.1919 381.8611 466.5416 1003.8025

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