GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499749
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: -2896.10477386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6748 -3.7524 0.0093 11.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8448 -262.2553 -282.8216 -34.1685 -16.4089 5.8531

JOB |

Energies

Energy Value Units
SCF Done: -2896.10477386 Eh
Zero-point correction 0.700418 Eh
Thermal correction to Energy 0.747050 Eh
Thermal correction to Enthalpy 0.747994 Eh
Thermal correction to Gibbs Free Energy 0.616586 Eh
Sum of electronic and zero-point Energies -2895.404355 Eh
Sum of electronic and thermal Energies -2895.357724 Eh
Sum of electronic and thermal Enthalpies -2895.356780 Eh
Sum of electronic and thermal Free Energies -2895.488188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6747 -3.7525 0.0094 11.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8449 -262.2552 -282.8217 -34.1681 -16.4088 5.8534

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