GENERAL INFO

Title: /Figure S9/Optimization_frequencies TS2-2ac-dd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494533
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: -2297.67329893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1498 6.2205 -7.6542 12.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0988 -198.0976 -240.8968 28.0707 -16.1659 5.4072

JOB |

Energies

Energy Value Units
SCF Done: -2297.67329893 Eh
Zero-point correction 0.455676 Eh
Thermal correction to Energy 0.482935 Eh
Thermal correction to Enthalpy 0.483880 Eh
Thermal correction to Gibbs Free Energy 0.396949 Eh
Sum of electronic and zero-point Energies -2297.217623 Eh
Sum of electronic and thermal Energies -2297.190363 Eh
Sum of electronic and thermal Enthalpies -2297.189419 Eh
Sum of electronic and thermal Free Energies -2297.276350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1498 6.2205 -7.6542 12.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0990 -198.0976 -240.8968 28.0707 -16.1659 5.4072

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