GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499756
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: -2896.09033111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8178 0.8305 1.0957 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.8866 -287.1502 -284.1113 -47.6143 -2.2126 3.2580

JOB |

Energies

Energy Value Units
SCF Done: -2896.09033111 Eh
Zero-point correction 0.696235 Eh
Thermal correction to Energy 0.744374 Eh
Thermal correction to Enthalpy 0.745318 Eh
Thermal correction to Gibbs Free Energy 0.609942 Eh
Sum of electronic and zero-point Energies -2895.394096 Eh
Sum of electronic and thermal Energies -2895.345957 Eh
Sum of electronic and thermal Enthalpies -2895.345013 Eh
Sum of electronic and thermal Free Energies -2895.480389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8178 0.8305 1.0957 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.8866 -287.1504 -284.1113 -47.6144 -2.2126 3.2580

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