GENERAL INFO

Title: CuPS-reduced
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1690
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C65H52CuN2OP2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3572.36523688 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3170 10.4547 -2.8104 11.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.9207 -202.6950 -388.5270 55.5186 -32.0915 -0.7727

JOB |

Energies

Energy Value Units
SCF Done: -3572.36523688 Eh
Zero-point correction 0.985607 Eh
Thermal correction to Energy 1.046750 Eh
Thermal correction to Enthalpy 1.047694 Eh
Thermal correction to Gibbs Free Energy 0.886283 Eh
Sum of electronic and zero-point Energies -3571.379630 Eh
Sum of electronic and thermal Energies -3571.318487 Eh
Sum of electronic and thermal Enthalpies -3571.317543 Eh
Sum of electronic and thermal Free Energies -3571.478953 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3170 10.4547 -2.8104 11.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.9210 -202.6954 -388.5274 55.5185 -32.0913 -0.7727

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