GENERAL INFO

Title: 35-TS_c4A-c5A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120684
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
Calculation type: Single point Structure
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1952.92743048 Eh
Zero-point correction 0.403716 Eh
Thermal correction to Energy 0.467064 Eh
Thermal correction to Enthalpy 0.468340 Eh
Thermal correction to Gibbs Free Energy 0.282645 Eh
Sum of electronic and zero-point Energies -1952.523715 Eh
Sum of electronic and thermal Energies -1952.460367 Eh
Sum of electronic and thermal Enthalpies -1952.459090 Eh
Sum of electronic and thermal Free Energies -1952.644785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1468 5.4948 -3.0795 14.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9886 -224.3984 -250.1446 3.3131 1.8197 -11.9615

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