GENERAL INFO

Title: /Figure 5a/Single_points TS1-2ab-cd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494574
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
Calculation type: Single point Structure
Method(s): wB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -2391.64235821 Eh
Zero-point correction 0.537271 Eh
Thermal correction to Energy 0.567484 Eh
Thermal correction to Enthalpy 0.568428 Eh
Thermal correction to Gibbs Free Energy 0.479713 Eh
Sum of electronic and zero-point Energies -2391.105087 Eh
Sum of electronic and thermal Energies -2391.074874 Eh
Sum of electronic and thermal Enthalpies -2391.073930 Eh
Sum of electronic and thermal Free Energies -2391.162646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6325 3.0729 -5.4575 7.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6577 -168.1645 -250.6028 7.5867 14.0397 0.9944

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