GENERAL INFO

Title: add-preTS-2e_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97338
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: -1844.99284974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0086 48.3964 48.9060 73.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9112 291.2987 271.6629 248.5397 269.6814 505.9555

JOB |

Energies

Energy Value Units
SCF Done: -1844.99284974 Eh
Zero-point correction 0.675864 Eh
Thermal correction to Energy 0.714642 Eh
Thermal correction to Enthalpy 0.715587 Eh
Thermal correction to Gibbs Free Energy 0.606297 Eh
Sum of electronic and zero-point Energies -1844.316985 Eh
Sum of electronic and thermal Energies -1844.278207 Eh
Sum of electronic and thermal Enthalpies -1844.277263 Eh
Sum of electronic and thermal Free Energies -1844.386553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0086 48.3964 48.9060 73.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9112 291.2987 271.6629 248.5397 269.6814 505.9554

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