GENERAL INFO

Title: /Figure 5b/Optimization_frequencies Int1-2bc-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494513
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
Calculation type: Geometry optimization Minimum
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: -2297.70036199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7219 -0.4402 12.3527 13.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4932 -205.0412 -250.0572 2.5267 33.8576 1.7865

JOB |

Energies

Energy Value Units
SCF Done: -2297.70036199 Eh
Zero-point correction 0.457194 Eh
Thermal correction to Energy 0.484938 Eh
Thermal correction to Enthalpy 0.485882 Eh
Thermal correction to Gibbs Free Energy 0.397855 Eh
Sum of electronic and zero-point Energies -2297.243168 Eh
Sum of electronic and thermal Energies -2297.215424 Eh
Sum of electronic and thermal Enthalpies -2297.214480 Eh
Sum of electronic and thermal Free Energies -2297.302507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7219 -0.4401 12.3527 13.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4934 -205.0413 -250.0573 2.5267 33.8576 1.7865

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