GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499750
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: -2896.06823804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2487 5.4999 1.0632 8.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.2010 -261.6638 -277.5455 -14.2649 3.8379 -10.0856

JOB |

Energies

Energy Value Units
SCF Done: -2896.06823804 Eh
Zero-point correction 0.695990 Eh
Thermal correction to Energy 0.742058 Eh
Thermal correction to Enthalpy 0.743002 Eh
Thermal correction to Gibbs Free Energy 0.613048 Eh
Sum of electronic and zero-point Energies -2895.372248 Eh
Sum of electronic and thermal Energies -2895.326180 Eh
Sum of electronic and thermal Enthalpies -2895.325236 Eh
Sum of electronic and thermal Free Energies -2895.455190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2487 5.4998 1.0632 8.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.2011 -261.6638 -277.5455 -14.2649 3.8379 -10.0855

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