GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499752
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: -2896.07964165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3597 5.8064 1.2697 8.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.8752 -267.4997 -278.2603 -13.5499 13.4825 -8.5607

JOB |

Energies

Energy Value Units
SCF Done: -2896.07964165 Eh
Zero-point correction 0.698682 Eh
Thermal correction to Energy 0.744698 Eh
Thermal correction to Enthalpy 0.745643 Eh
Thermal correction to Gibbs Free Energy 0.616863 Eh
Sum of electronic and zero-point Energies -2895.380959 Eh
Sum of electronic and thermal Energies -2895.334943 Eh
Sum of electronic and thermal Enthalpies -2895.333999 Eh
Sum of electronic and thermal Free Energies -2895.462779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3597 5.8063 1.2697 8.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.8756 -267.4999 -278.2604 -13.5499 13.4826 -8.5607

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