GENERAL INFO

Title: /Figure S10/Single_points TS1-2bc-cd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494560
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
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2391.63786217 Eh
Zero-point correction 0.536336 Eh
Thermal correction to Energy 0.567131 Eh
Thermal correction to Enthalpy 0.568075 Eh
Thermal correction to Gibbs Free Energy 0.477399 Eh
Sum of electronic and zero-point Energies -2391.101526 Eh
Sum of electronic and thermal Energies -2391.070731 Eh
Sum of electronic and thermal Enthalpies -2391.069787 Eh
Sum of electronic and thermal Free Energies -2391.160463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2223 -2.0923 6.6468 8.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1250 -191.7174 -228.1779 5.3049 -7.8908 11.6674

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