GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_1_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499755
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C41H35ClN7O5Ru
Calculation type: Geometry optimization TS
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: -2896.08940755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1453 0.5100 1.4038 6.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6752 -278.6683 -285.1590 -45.9168 -2.2204 3.4841

JOB |

Energies

Energy Value Units
SCF Done: -2896.08940755 Eh
Zero-point correction 0.695843 Eh
Thermal correction to Energy 0.743364 Eh
Thermal correction to Enthalpy 0.744308 Eh
Thermal correction to Gibbs Free Energy 0.611029 Eh
Sum of electronic and zero-point Energies -2895.393565 Eh
Sum of electronic and thermal Energies -2895.346044 Eh
Sum of electronic and thermal Enthalpies -2895.345100 Eh
Sum of electronic and thermal Free Energies -2895.478379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1453 0.5099 1.4038 6.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6755 -278.6685 -285.1591 -45.9164 -2.2205 3.4841

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