GENERAL INFO

Title: CuPS
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1692
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C65H52CuN2OP2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -3572.27994488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.4879 49.4982 15.1856 68.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
60.6313 158.7863 -278.4591 435.4348 149.6368 151.4857

JOB |

Energies

Energy Value Units
SCF Done: -3572.27994488 Eh
Zero-point correction 0.990143 Eh
Thermal correction to Energy 1.050942 Eh
Thermal correction to Enthalpy 1.051887 Eh
Thermal correction to Gibbs Free Energy 0.892263 Eh
Sum of electronic and zero-point Energies -3571.289801 Eh
Sum of electronic and thermal Energies -3571.229002 Eh
Sum of electronic and thermal Enthalpies -3571.228058 Eh
Sum of electronic and thermal Free Energies -3571.387682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.4879 49.4982 15.1856 68.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
60.6309 158.7858 -278.4594 435.4347 149.6366 151.4856

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