GENERAL INFO

Title: 17-TS_c4A-c5A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120666
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricI
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: -1952.97526888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0849 0.7260 -1.5516 2.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7461 -234.1410 -269.8400 4.7297 -7.5775 -7.2847

JOB |

Energies

Energy Value Units
SCF Done: -1952.97526888 Eh
Zero-point correction 0.404239 Eh
Thermal correction to Energy 0.468210 Eh
Thermal correction to Enthalpy 0.469487 Eh
Thermal correction to Gibbs Free Energy 0.282531 Eh
Sum of electronic and zero-point Energies -1952.571030 Eh
Sum of electronic and thermal Energies -1952.507059 Eh
Sum of electronic and thermal Enthalpies -1952.505782 Eh
Sum of electronic and thermal Free Energies -1952.692738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0849 0.7260 -1.5516 2.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7462 -234.1411 -269.8400 4.7298 -7.5774 -7.2847

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