GENERAL INFO

Title: TS2_Cl_homo_wB97XD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/506
Program: Gaussian 09 AM64L-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): UwB97XD
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: -3371.52607678 Eh
Zero-point correction 0.726021 Eh
Thermal correction to Energy 0.773786 Eh
Thermal correction to Enthalpy 0.774730 Eh
Thermal correction to Gibbs Free Energy 0.641977 Eh
Sum of electronic and zero-point Energies -3370.800056 Eh
Sum of electronic and thermal Energies -3370.752291 Eh
Sum of electronic and thermal Enthalpies -3370.751347 Eh
Sum of electronic and thermal Free Energies -3370.884099 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.7413

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1815 6.8391 -11.1173 13.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.3216 64.7197 930.9148 74.2939 -157.1568 -690.1383

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