GENERAL INFO

Title: TS1_B3LYP_PCM
Browse item: https://iochem.udg.edu:8443/browse/handle/100/533
Program: Gaussian 09 AM64L-G09RevC.01
Author: Stanczak, Agnieszka
Formula: C 45 H 36 Cl 1 Cu 1 N 4 O 4
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2912.10001099 Eh
Zero-point correction 0.715761 Eh
Thermal correction to Energy 0.761893 Eh
Thermal correction to Enthalpy 0.762837 Eh
Thermal correction to Gibbs Free Energy 0.633812 Eh
Sum of electronic and zero-point Energies -2911.384250 Eh
Sum of electronic and thermal Energies -2911.338118 Eh
Sum of electronic and thermal Enthalpies -2911.337174 Eh
Sum of electronic and thermal Free Energies -2911.466199 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.6077

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.7984 145.5452 -275.0162 313.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2636 4148.4469 15492.7986 -1138.8752 2182.5730 -8341.3424

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