GENERAL INFO

Title: T_Cl_homo_wB97XD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/503
Program: Gaussian 09 ES64L-G09RevE.01
Author: Stanczak, Agnieszka
Formula: C45H36Cl2CuN4O4
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
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: -3371.53456446 Eh
Zero-point correction 0.726053 Eh
Thermal correction to Energy 0.774511 Eh
Thermal correction to Enthalpy 0.775455 Eh
Thermal correction to Gibbs Free Energy 0.640878 Eh
Sum of electronic and zero-point Energies -3370.808511 Eh
Sum of electronic and thermal Energies -3370.760054 Eh
Sum of electronic and thermal Enthalpies -3370.759109 Eh
Sum of electronic and thermal Free Energies -3370.893687 Eh

Spin

S^2

S**2 before annihilation = 1.7677

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 8.4567 -9.8162 12.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.8743 150.3395 805.4542 -66.7495 82.8684 -743.5542

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