GENERAL INFO

Title: 32-TS_c3N-c4N-ortho-mesitylene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120681
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C34H31F3N2O2Pd
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: -1999.32570052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9237 5.8055 -0.3240 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.2176 -213.6319 -243.7325 -37.1958 0.7801 -11.8108

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Energies

Energy Value Units
SCF Done: -1999.32570052 Eh
Zero-point correction 0.565105 Eh
Thermal correction to Energy 0.634242 Eh
Thermal correction to Enthalpy 0.635519 Eh
Thermal correction to Gibbs Free Energy 0.442139 Eh
Sum of electronic and zero-point Energies -1998.760596 Eh
Sum of electronic and thermal Energies -1998.691459 Eh
Sum of electronic and thermal Enthalpies -1998.690182 Eh
Sum of electronic and thermal Free Energies -1998.883561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 5.8055 -0.3239 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.2178 -213.6318 -243.7326 -37.1959 0.7802 -11.8109

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