GENERAL INFO

Title: 28-TS_c3N-c4N-meta
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120677
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
Calculation type: Geometry optimization TS
Method(s):
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -1649.40274983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7485 -4.9815 1.5940 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8765 -181.2483 -202.7067 36.8636 9.6179 13.4106

JOB |

Energies

Energy Value Units
SCF Done: -1649.40274983 Eh
Zero-point correction 0.380974 Eh
Thermal correction to Energy 0.431244 Eh
Thermal correction to Enthalpy 0.432520 Eh
Thermal correction to Gibbs Free Energy 0.280701 Eh
Sum of electronic and zero-point Energies -1649.021775 Eh
Sum of electronic and thermal Energies -1648.971506 Eh
Sum of electronic and thermal Enthalpies -1648.970230 Eh
Sum of electronic and thermal Free Energies -1649.122049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7485 -4.9815 1.5941 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8763 -181.2481 -202.7066 36.8636 9.6180 13.4106

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