GENERAL INFO

Title: 25-TSc2N-c2A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120674
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
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: -1952.91861389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3078 -2.2894 9.0259 11.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1264 -264.6623 -260.8995 49.2157 -47.2231 -18.8148

JOB |

Energies

Energy Value Units
SCF Done: -1952.91861389 Eh
Zero-point correction 0.399584 Eh
Thermal correction to Energy 0.462609 Eh
Thermal correction to Enthalpy 0.463885 Eh
Thermal correction to Gibbs Free Energy 0.277994 Eh
Sum of electronic and zero-point Energies -1952.519030 Eh
Sum of electronic and thermal Energies -1952.456005 Eh
Sum of electronic and thermal Enthalpies -1952.454729 Eh
Sum of electronic and thermal Free Energies -1952.640620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3078 -2.2894 9.0259 11.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1264 -264.6623 -260.8995 49.2156 -47.2232 -18.8148

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