GENERAL INFO

Title: add-preTS-3e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97337
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H40N5O5Zn
Calculation type: Geometry optimization Minimum
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: -1845.07714991 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8270 16.1950 3.0681 25.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.2699 46.1155 -177.1447 -37.6429 -146.7174 196.2547

JOB |

Energies

Energy Value Units
SCF Done: -1845.07714991 Eh
Zero-point correction 0.671367 Eh
Thermal correction to Energy 0.710496 Eh
Thermal correction to Enthalpy 0.711440 Eh
Thermal correction to Gibbs Free Energy 0.600817 Eh
Sum of electronic and zero-point Energies -1844.405783 Eh
Sum of electronic and thermal Energies -1844.366654 Eh
Sum of electronic and thermal Enthalpies -1844.365710 Eh
Sum of electronic and thermal Free Energies -1844.476333 Eh

Spin

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8270 16.1950 3.0681 25.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.2705 46.1155 -177.1448 -37.6430 -146.7178 196.2548

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