GENERAL INFO

Title: /Figure S9/Optimization_frequencies Int3-2ac-dd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494530
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: -2297.70355487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9613 1.6779 9.6025 13.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4039 -204.0939 -239.1868 0.1154 32.3284 -9.5430

JOB |

Energies

Energy Value Units
SCF Done: -2297.70355487 Eh
Zero-point correction 0.457031 Eh
Thermal correction to Energy 0.484697 Eh
Thermal correction to Enthalpy 0.485642 Eh
Thermal correction to Gibbs Free Energy 0.398101 Eh
Sum of electronic and zero-point Energies -2297.246524 Eh
Sum of electronic and thermal Energies -2297.218857 Eh
Sum of electronic and thermal Enthalpies -2297.217913 Eh
Sum of electronic and thermal Free Energies -2297.305454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9613 1.6779 9.6025 13.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4041 -204.0939 -239.1868 0.1154 32.3284 -9.5430

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