GENERAL INFO

Title: /Amide system with ruthenium catalyst. 5mem_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499761
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C41H35ClN7O5Ru
Calculation type: Geometry optimization TS
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2896.06787121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2645 6.6719 -3.2752 9.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9541 -269.5931 -279.4188 22.2579 -1.2198 -3.1155

JOB |

Energies

Energy Value Units
SCF Done: -2896.06787121 Eh
Zero-point correction 0.697450 Eh
Thermal correction to Energy 0.743361 Eh
Thermal correction to Enthalpy 0.744306 Eh
Thermal correction to Gibbs Free Energy 0.613496 Eh
Sum of electronic and zero-point Energies -2895.370421 Eh
Sum of electronic and thermal Energies -2895.324510 Eh
Sum of electronic and thermal Enthalpies -2895.323566 Eh
Sum of electronic and thermal Free Energies -2895.454375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2645 6.6719 -3.2752 9.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9541 -269.5931 -279.4188 22.2579 -1.2198 -3.1155

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