GENERAL INFO

Title: /Figure 5a/Optimization_frequencies TS1-2ab-cd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494569
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: -2390.38627488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2523 1.9867 -4.3097 5.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5264 -177.7600 -247.3375 7.5770 10.8605 -0.8007

JOB |

Energies

Energy Value Units
SCF Done: -2390.38627488 Eh
Zero-point correction 0.537971 Eh
Thermal correction to Energy 0.569670 Eh
Thermal correction to Enthalpy 0.570614 Eh
Thermal correction to Gibbs Free Energy 0.474994 Eh
Sum of electronic and zero-point Energies -2389.848304 Eh
Sum of electronic and thermal Energies -2389.816605 Eh
Sum of electronic and thermal Enthalpies -2389.815661 Eh
Sum of electronic and thermal Free Energies -2389.911281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2523 1.9867 -4.3097 5.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5266 -177.7600 -247.3375 7.5770 10.8605 -0.8007

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