GENERAL INFO

Title: add-postTS-3e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97339
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: -1845.06002434 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.2531 9.3174 1.9024 26.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-549.7830 -99.9365 -211.6950 -132.4214 -235.1593 87.3952

JOB |

Energies

Energy Value Units
SCF Done: -1845.06002434 Eh
Zero-point correction 0.665820 Eh
Thermal correction to Energy 0.706113 Eh
Thermal correction to Enthalpy 0.707057 Eh
Thermal correction to Gibbs Free Energy 0.592865 Eh
Sum of electronic and zero-point Energies -1844.394205 Eh
Sum of electronic and thermal Energies -1844.353911 Eh
Sum of electronic and thermal Enthalpies -1844.352967 Eh
Sum of electronic and thermal Free Energies -1844.467159 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.2531 9.3174 1.9024 26.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-549.7837 -99.9365 -211.6950 -132.4215 -235.1596 87.3953

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