GENERAL INFO

Title: TS1_wB97XD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/512
Program: Gaussian 09 EM64L-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): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2911.14075143 Eh
Zero-point correction 0.726859 Eh
Thermal correction to Energy 0.772283 Eh
Thermal correction to Enthalpy 0.773227 Eh
Thermal correction to Gibbs Free Energy 0.644717 Eh
Sum of electronic and zero-point Energies -2910.413892 Eh
Sum of electronic and thermal Energies -2910.368469 Eh
Sum of electronic and thermal Enthalpies -2910.367525 Eh
Sum of electronic and thermal Free Energies -2910.496034 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.3787

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-38.8430 139.9414 -274.6727 310.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
82.5544 3800.3741 15437.7209 -1126.7681 2249.4994 -7992.3854

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