GENERAL INFO

Title: TS_entLL2_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29326
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C79H83Cu3N37O14
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: -11056.6823961 Eh
Zero-point correction 1.677244 Eh
Thermal correction to Energy 1.795529 Eh
Thermal correction to Enthalpy 1.796473 Eh
Thermal correction to Gibbs Free Energy 1.511974 Eh
Sum of electronic and zero-point Energies -11055.005152 Eh
Sum of electronic and thermal Energies -11054.886867 Eh
Sum of electronic and thermal Enthalpies -11054.885923 Eh
Sum of electronic and thermal Free Energies -11055.170422 Eh

Spin

S^2

S**2 before annihilation = 3.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2985 -36.4380 108.7780 114.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.3437 694.6966 -4265.6389 769.2921 -2103.7664 -1303.9744

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