GENERAL INFO

Title: /Figure 5b/Optimization_frequencies Int2-2bc-dd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494514
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: -2297.70278213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7943 9.8209 8.3843 13.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9954 -227.4969 -228.0418 -27.3791 -20.6130 -16.0479

JOB |

Energies

Energy Value Units
SCF Done: -2297.70278213 Eh
Zero-point correction 0.456867 Eh
Thermal correction to Energy 0.484636 Eh
Thermal correction to Enthalpy 0.485581 Eh
Thermal correction to Gibbs Free Energy 0.397642 Eh
Sum of electronic and zero-point Energies -2297.245915 Eh
Sum of electronic and thermal Energies -2297.218146 Eh
Sum of electronic and thermal Enthalpies -2297.217202 Eh
Sum of electronic and thermal Free Energies -2297.305141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7942 9.8208 8.3842 13.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9956 -227.4970 -228.0418 -27.3791 -20.6130 -16.0479

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