GENERAL INFO

Title: /Entry3N with ruthenium catalyst TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499785
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: -2817.68343262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0420 2.7317 0.7861 7.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.3594 -240.7080 -269.2675 15.7020 -10.0729 12.7618

JOB |

Energies

Energy Value Units
SCF Done: -2817.68343262 Eh
Zero-point correction 0.655955 Eh
Thermal correction to Energy 0.699397 Eh
Thermal correction to Enthalpy 0.700342 Eh
Thermal correction to Gibbs Free Energy 0.579420 Eh
Sum of electronic and zero-point Energies -2817.027477 Eh
Sum of electronic and thermal Energies -2816.984035 Eh
Sum of electronic and thermal Enthalpies -2816.983091 Eh
Sum of electronic and thermal Free Energies -2817.104012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0420 2.7317 0.7861 7.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.3595 -240.7081 -269.2675 15.7021 -10.0729 12.7618

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