GENERAL INFO

Title: Cu-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315020
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C35H38Ce6CuO35
Calculation type: Single point Structure
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -7040.03801439 Eh
Zero-point correction 0.729661 Eh
Thermal correction to Energy 0.820948 Eh
Thermal correction to Enthalpy 0.821892 Eh
Thermal correction to Gibbs Free Energy 0.598901 Eh
Sum of electronic and zero-point Energies -7039.308353 Eh
Sum of electronic and thermal Energies -7039.217067 Eh
Sum of electronic and thermal Enthalpies -7039.216122 Eh
Sum of electronic and thermal Free Energies -7039.439113 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3552 6.3142 0.4622 6.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-532.3049 -559.0200 -561.8328 0.2553 -3.5145 0.7402

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