GENERAL INFO

Title: GEOM03_LigandExchange_Ni3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5296
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H21F3N4NiO
Calculation type: Geometry optimization Minimum
Method(s): UBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -2837.88442483 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0468 9.2336 0.8997 12.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6387 -114.0566 -128.5448 1.2591 3.5755 -1.9444

JOB |

Energies

Energy Value Units
SCF Done: -2837.88442483 Eh
Zero-point correction 0.373141 Eh
Thermal correction to Energy 0.399819 Eh
Thermal correction to Enthalpy 0.400763 Eh
Thermal correction to Gibbs Free Energy 0.314397 Eh
Sum of electronic and zero-point Energies -2837.511284 Eh
Sum of electronic and thermal Energies -2837.484606 Eh
Sum of electronic and thermal Enthalpies -2837.483662 Eh
Sum of electronic and thermal Free Energies -2837.570028 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0468 9.2336 0.8997 12.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6390 -114.0565 -128.5448 1.2591 3.5755 -1.9444

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