GENERAL INFO

Title: TS_SL1_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29330
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: -10672.0470841 Eh
Zero-point correction 1.532767 Eh
Thermal correction to Energy 1.643088 Eh
Thermal correction to Enthalpy 1.644032 Eh
Thermal correction to Gibbs Free Energy 1.376105 Eh
Sum of electronic and zero-point Energies -10670.514317 Eh
Sum of electronic and thermal Energies -10670.403996 Eh
Sum of electronic and thermal Enthalpies -10670.403052 Eh
Sum of electronic and thermal Free Energies -10670.670979 Eh

Spin

S^2

S**2 before annihilation = 3.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3381 -21.8535 114.9382 117.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1191 134.8838 -4499.1701 595.0624 -2162.1497 -1627.1129

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