GENERAL INFO

Title: TS2_Cl_homo_B3LYP_BS2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/532
Program: Gaussian 09 EM64L-G09RevC.01
Author: Stanczak, Agnieszka
Formula: C 45 H 36 Cl 2 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: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -3372.91977753 Eh
Zero-point correction 0.716583 Eh
Thermal correction to Energy 0.764593 Eh
Thermal correction to Enthalpy 0.765537 Eh
Thermal correction to Gibbs Free Energy 0.634162 Eh
Sum of electronic and zero-point Energies -3372.203195 Eh
Sum of electronic and thermal Energies -3372.155184 Eh
Sum of electronic and thermal Enthalpies -3372.154240 Eh
Sum of electronic and thermal Free Energies -3372.285615 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.6223

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5129 8.9652 -9.2837 13.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.3166 165.6845 736.6177 66.3185 -201.0307 -763.8458

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