GENERAL INFO

Title: TS_RL1_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29332
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: -10672.0531962 Eh
Zero-point correction 1.543603 Eh
Thermal correction to Energy 1.650263 Eh
Thermal correction to Enthalpy 1.651207 Eh
Thermal correction to Gibbs Free Energy 1.393598 Eh
Sum of electronic and zero-point Energies -10670.509593 Eh
Sum of electronic and thermal Energies -10670.402934 Eh
Sum of electronic and thermal Enthalpies -10670.401989 Eh
Sum of electronic and thermal Free Energies -10670.659598 Eh

Spin

S^2

S**2 before annihilation = 3.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4361 -26.5463 111.1377 114.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2454 305.2797 -4383.4753 698.2241 -2058.4379 -1523.0625

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