GENERAL INFO

Title: CuHHSB_am_AcO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69104
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C25H22CuN2O8
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1874.75126160 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1129 12.0344 0.8410 17.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7525 -168.9197 -217.3409 -10.8662 39.6559 -0.6849

JOB |

Energies

Energy Value Units
SCF Done: -1874.75126160 Eh
Zero-point correction 0.437899 Eh
Thermal correction to Energy 0.471267 Eh
Thermal correction to Enthalpy 0.472211 Eh
Thermal correction to Gibbs Free Energy 0.368166 Eh
Sum of electronic and zero-point Energies -1874.313362 Eh
Sum of electronic and thermal Energies -1874.279994 Eh
Sum of electronic and thermal Enthalpies -1874.279050 Eh
Sum of electronic and thermal Free Energies -1874.383096 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1129 12.0344 0.8410 17.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7525 -168.9197 -217.3409 -10.8662 39.6558 -0.6849

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