GENERAL INFO

Title: add-postTS-2e_FREQ_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97340
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C29H40N5O5Zn
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: 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: -1844.97457305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4853 40.5862 45.7829 64.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8564 126.6286 215.8184 157.7799 183.7368 377.2044

JOB |

Energies

Energy Value Units
SCF Done: -1844.97457305 Eh
Zero-point correction 0.670149 Eh
Thermal correction to Energy 0.710062 Eh
Thermal correction to Enthalpy 0.711006 Eh
Thermal correction to Gibbs Free Energy 0.598805 Eh
Sum of electronic and zero-point Energies -1844.304424 Eh
Sum of electronic and thermal Energies -1844.264511 Eh
Sum of electronic and thermal Enthalpies -1844.263567 Eh
Sum of electronic and thermal Free Energies -1844.375768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4853 40.5861 45.7830 64.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8563 126.6283 215.8187 157.7797 183.7369 377.2044

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