GENERAL INFO

Title: /Figure S10/Optimization_frequencies TS1-2bc-cd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494579
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2390.38733694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1639 0.5706 5.3736 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9461 -208.4639 -219.1796 -1.4596 -5.0513 7.7643

JOB |

Energies

Energy Value Units
SCF Done: -2390.38733694 Eh
Zero-point correction 0.537238 Eh
Thermal correction to Energy 0.569338 Eh
Thermal correction to Enthalpy 0.570282 Eh
Thermal correction to Gibbs Free Energy 0.473595 Eh
Sum of electronic and zero-point Energies -2389.850099 Eh
Sum of electronic and thermal Energies -2389.817999 Eh
Sum of electronic and thermal Enthalpies -2389.817055 Eh
Sum of electronic and thermal Free Energies -2389.913741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1640 0.5706 5.3736 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9466 -208.4640 -219.1797 -1.4596 -5.0512 7.7644

Report data Creative Commons License
This HTML file Creative Commons License