GENERAL INFO

Title: /Amide system with ruthenium catalyst. 5mem_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499760
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C41H35ClN7O5Ru
Calculation type: Geometry optimization Minimum
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: -2896.09100813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2685 4.0621 -2.5857 5.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6537 -260.2374 -284.9742 29.7578 -1.0713 2.7574

JOB |

Energies

Energy Value Units
SCF Done: -2896.09100813 Eh
Zero-point correction 0.701437 Eh
Thermal correction to Energy 0.747705 Eh
Thermal correction to Enthalpy 0.748649 Eh
Thermal correction to Gibbs Free Energy 0.617008 Eh
Sum of electronic and zero-point Energies -2895.389571 Eh
Sum of electronic and thermal Energies -2895.343303 Eh
Sum of electronic and thermal Enthalpies -2895.342359 Eh
Sum of electronic and thermal Free Energies -2895.474000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2684 4.0621 -2.5857 5.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6536 -260.2372 -284.9741 29.7577 -1.0714 2.7573

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