GENERAL INFO

Title: nob-TS-DR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216861
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C38H30CsF3N2O4PdS
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 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
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2719.54781813 Eh
Zero-point correction 0.593050 Eh
Thermal correction to Energy 0.637335 Eh
Thermal correction to Enthalpy 0.638279 Eh
Thermal correction to Gibbs Free Energy 0.511733 Eh
Sum of electronic and zero-point Energies -2718.954768 Eh
Sum of electronic and thermal Energies -2718.910483 Eh
Sum of electronic and thermal Enthalpies -2718.909539 Eh
Sum of electronic and thermal Free Energies -2719.036085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3319 -5.1670 -0.0930 11.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1188 -303.2430 -312.9282 -36.0657 -22.2731 -3.8559

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