GENERAL INFO

Title: /Amide system with ruthenium catalyst. 4mem_2_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499758
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: -2896.05084775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3673 5.5200 0.5460 7.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7678 -276.0002 -281.0117 5.8814 23.6458 -11.0436

JOB |

Energies

Energy Value Units
SCF Done: -2896.05084775 Eh
Zero-point correction 0.695945 Eh
Thermal correction to Energy 0.742225 Eh
Thermal correction to Enthalpy 0.743169 Eh
Thermal correction to Gibbs Free Energy 0.611762 Eh
Sum of electronic and zero-point Energies -2895.354903 Eh
Sum of electronic and thermal Energies -2895.308623 Eh
Sum of electronic and thermal Enthalpies -2895.307679 Eh
Sum of electronic and thermal Free Energies -2895.439085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3673 5.5200 0.5460 7.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7676 -276.0000 -281.0116 5.8814 23.6457 -11.0436

Report data Creative Commons License
This HTML file Creative Commons License