GENERAL INFO

Title: /Figure S10/Optimization_frequencies TS1-2bc-cd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494578
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: -2390.38244400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -1.0081 5.4142 6.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9581 -197.7158 -227.3686 2.4298 -5.3380 8.2386

JOB |

Energies

Energy Value Units
SCF Done: -2390.38244400 Eh
Zero-point correction 0.536819 Eh
Thermal correction to Energy 0.569072 Eh
Thermal correction to Enthalpy 0.570016 Eh
Thermal correction to Gibbs Free Energy 0.472772 Eh
Sum of electronic and zero-point Energies -2389.845625 Eh
Sum of electronic and thermal Energies -2389.813372 Eh
Sum of electronic and thermal Enthalpies -2389.812428 Eh
Sum of electronic and thermal Free Energies -2389.909672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -1.0081 5.4142 6.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9585 -197.7159 -227.3686 2.4298 -5.3380 8.2387

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