GENERAL INFO

Title: TS_SB1_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29331
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C71H75Cu3N37O13
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -10672.0544300 Eh
Zero-point correction 1.533834 Eh
Thermal correction to Energy 1.644172 Eh
Thermal correction to Enthalpy 1.645116 Eh
Thermal correction to Gibbs Free Energy 1.377209 Eh
Sum of electronic and zero-point Energies -10670.520596 Eh
Sum of electronic and thermal Energies -10670.410258 Eh
Sum of electronic and thermal Enthalpies -10670.409314 Eh
Sum of electronic and thermal Free Energies -10670.677221 Eh

Spin

S^2

S**2 before annihilation = 3.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9794 -23.8907 118.0094 120.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8627 206.2091 -4575.9537 651.5169 -2197.6693 -1670.2941

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