GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_2_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499759
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: -2896.14087854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8859 8.2143 1.9895 8.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3464 -294.1418 -292.9947 33.7279 28.0108 -9.9134

JOB |

Energies

Energy Value Units
SCF Done: -2896.14087854 Eh
Zero-point correction 0.701968 Eh
Thermal correction to Energy 0.748540 Eh
Thermal correction to Enthalpy 0.749484 Eh
Thermal correction to Gibbs Free Energy 0.616958 Eh
Sum of electronic and zero-point Energies -2895.438911 Eh
Sum of electronic and thermal Energies -2895.392339 Eh
Sum of electronic and thermal Enthalpies -2895.391394 Eh
Sum of electronic and thermal Free Energies -2895.523921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8859 8.2144 1.9894 8.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3469 -294.1420 -292.9949 33.7280 28.0109 -9.9134

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