GENERAL INFO

Title: TS-COcleav-wat-dim_from_zn-COOH_cyclam-2e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97326
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H40N5O5Zn
Calculation type: Geometry optimization TS
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: -1844.96930368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6582 43.0836 46.8467 66.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7754 181.5807 232.1332 182.4250 201.2221 416.8348

JOB |

Energies

Energy Value Units
SCF Done: -1844.96930368 Eh
Zero-point correction 0.667811 Eh
Thermal correction to Energy 0.706818 Eh
Thermal correction to Enthalpy 0.707762 Eh
Thermal correction to Gibbs Free Energy 0.597649 Eh
Sum of electronic and zero-point Energies -1844.301493 Eh
Sum of electronic and thermal Energies -1844.262486 Eh
Sum of electronic and thermal Enthalpies -1844.261542 Eh
Sum of electronic and thermal Free Energies -1844.371655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6582 43.0836 46.8467 66.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7752 181.5805 232.1333 182.4250 201.2223 416.8346

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