GENERAL INFO

Title: /Figure 5b/Optimization_frequencies TS1-2bc-dd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494517
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2297.69352009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1993 -3.6954 11.4034 13.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4170 -200.9345 -245.8242 -8.3420 32.2619 10.8423

JOB |

Energies

Energy Value Units
SCF Done: -2297.69352009 Eh
Zero-point correction 0.456716 Eh
Thermal correction to Energy 0.483654 Eh
Thermal correction to Enthalpy 0.484598 Eh
Thermal correction to Gibbs Free Energy 0.398590 Eh
Sum of electronic and zero-point Energies -2297.236804 Eh
Sum of electronic and thermal Energies -2297.209866 Eh
Sum of electronic and thermal Enthalpies -2297.208922 Eh
Sum of electronic and thermal Free Energies -2297.294930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1993 -3.6954 11.4034 13.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4170 -200.9346 -245.8242 -8.3420 32.2619 10.8423

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