GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_half_frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499753
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: -2896.09803896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7619 4.7033 0.8078 11.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6977 -276.5447 -280.0583 -28.0453 13.5374 -9.4850

JOB |

Energies

Energy Value Units
SCF Done: -2896.09803896 Eh
Zero-point correction 0.700328 Eh
Thermal correction to Energy 0.746786 Eh
Thermal correction to Enthalpy 0.747730 Eh
Thermal correction to Gibbs Free Energy 0.616585 Eh
Sum of electronic and zero-point Energies -2895.397711 Eh
Sum of electronic and thermal Energies -2895.351253 Eh
Sum of electronic and thermal Enthalpies -2895.350309 Eh
Sum of electronic and thermal Free Energies -2895.481454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7619 4.7033 0.8078 11.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6978 -276.5447 -280.0582 -28.0449 13.5372 -9.4849

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