GENERAL INFO

Title: /Amide system with ruthenium catalyst. 5mem_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499762
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: -2896.16269440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2758 7.5966 -1.1772 8.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9448 -291.6863 -283.9688 44.4202 9.4083 -3.6111

JOB |

Energies

Energy Value Units
SCF Done: -2896.16269440 Eh
Zero-point correction 0.702901 Eh
Thermal correction to Energy 0.749431 Eh
Thermal correction to Enthalpy 0.750375 Eh
Thermal correction to Gibbs Free Energy 0.615486 Eh
Sum of electronic and zero-point Energies -2895.459793 Eh
Sum of electronic and thermal Energies -2895.413263 Eh
Sum of electronic and thermal Enthalpies -2895.412319 Eh
Sum of electronic and thermal Free Energies -2895.547209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2759 7.5966 -1.1772 8.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9441 -291.6862 -283.9687 44.4202 9.4082 -3.6110

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