GENERAL INFO

Title: /Entry3N with ruthenium catalyst TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499787
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C37H33ClN7O6Ru
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: -2817.68965055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 8.1638 1.2864 9.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6099 -256.2023 -267.7805 27.8000 30.7228 -12.3378

JOB |

Energies

Energy Value Units
SCF Done: -2817.68965055 Eh
Zero-point correction 0.657911 Eh
Thermal correction to Energy 0.702125 Eh
Thermal correction to Enthalpy 0.703069 Eh
Thermal correction to Gibbs Free Energy 0.576539 Eh
Sum of electronic and zero-point Energies -2817.031740 Eh
Sum of electronic and thermal Energies -2816.987525 Eh
Sum of electronic and thermal Enthalpies -2816.986581 Eh
Sum of electronic and thermal Free Energies -2817.113111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 8.1638 1.2864 9.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6099 -256.2024 -267.7805 27.8000 30.7229 -12.3378

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