GENERAL INFO

Title: TS-COcleav-wat-dim_from_zn-COOH_cyclam-3e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97325
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H40N5O5Zn
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1845.05460516 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2239 10.9818 2.2112 25.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-536.0266 -63.2347 -197.2258 -102.6892 -211.8460 115.6141

JOB |

Energies

Energy Value Units
SCF Done: -1845.05460516 Eh
Zero-point correction 0.663802 Eh
Thermal correction to Energy 0.703050 Eh
Thermal correction to Enthalpy 0.703994 Eh
Thermal correction to Gibbs Free Energy 0.592396 Eh
Sum of electronic and zero-point Energies -1844.390803 Eh
Sum of electronic and thermal Energies -1844.351555 Eh
Sum of electronic and thermal Enthalpies -1844.350611 Eh
Sum of electronic and thermal Free Energies -1844.462209 Eh

Spin

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2239 10.9818 2.2112 25.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-536.0266 -63.2346 -197.2260 -102.6891 -211.8459 115.6141

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