GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_2_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499757
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: -2896.08905264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 5.0736 1.2441 5.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4040 -269.2398 -277.7972 6.1254 25.8341 -11.1002

JOB |

Energies

Energy Value Units
SCF Done: -2896.08905264 Eh
Zero-point correction 0.700900 Eh
Thermal correction to Energy 0.747186 Eh
Thermal correction to Enthalpy 0.748130 Eh
Thermal correction to Gibbs Free Energy 0.617329 Eh
Sum of electronic and zero-point Energies -2895.388153 Eh
Sum of electronic and thermal Energies -2895.341866 Eh
Sum of electronic and thermal Enthalpies -2895.340922 Eh
Sum of electronic and thermal Free Energies -2895.471723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 5.0736 1.2442 5.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4038 -269.2397 -277.7972 6.1255 25.8338 -11.1001

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