GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry4 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C27H22ClN6O6Ru
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: -2375.47275123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3692 3.7107 1.7869 9.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9478 -172.4108 -207.0428 -21.1011 -13.0764 -6.3855

JOB |

Energies

Energy Value Units
SCF Done: -2375.47275123 Eh
Zero-point correction 0.463677 Eh
Thermal correction to Energy 0.499743 Eh
Thermal correction to Enthalpy 0.500687 Eh
Thermal correction to Gibbs Free Energy 0.389707 Eh
Sum of electronic and zero-point Energies -2375.009074 Eh
Sum of electronic and thermal Energies -2374.973008 Eh
Sum of electronic and thermal Enthalpies -2374.972064 Eh
Sum of electronic and thermal Free Energies -2375.083044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3692 3.7106 1.7869 9.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9480 -172.4109 -207.0429 -21.1011 -13.0764 -6.3856

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