GENERAL INFO

Title: /Figure 5b/Optimization_frequencies TS1-2bc-dd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494518
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: -2297.69720618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9112 0.3945 11.6667 14.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4072 -206.3865 -245.5553 0.2275 37.1321 -2.1220

JOB |

Energies

Energy Value Units
SCF Done: -2297.69720618 Eh
Zero-point correction 0.456921 Eh
Thermal correction to Energy 0.483787 Eh
Thermal correction to Enthalpy 0.484731 Eh
Thermal correction to Gibbs Free Energy 0.399210 Eh
Sum of electronic and zero-point Energies -2297.240285 Eh
Sum of electronic and thermal Energies -2297.213419 Eh
Sum of electronic and thermal Enthalpies -2297.212475 Eh
Sum of electronic and thermal Free Energies -2297.297996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9112 0.3945 11.6667 14.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4072 -206.3865 -245.5553 0.2276 37.1321 -2.1220

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