GENERAL INFO

Title: co-pc-Im_CO_+2_2_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286235
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C36H20CoN10O
Calculation type: Single point Structure
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

JOB |

Energies

Energy Value Units
SCF Done: -3388.58938765 Eh
Zero-point correction 0.497493 Eh
Thermal correction to Energy 0.532363 Eh
Thermal correction to Enthalpy 0.533307 Eh
Thermal correction to Gibbs Free Energy 0.430467 Eh
Sum of electronic and zero-point Energies -3388.091894 Eh
Sum of electronic and thermal Energies -3388.057024 Eh
Sum of electronic and thermal Enthalpies -3388.056080 Eh
Sum of electronic and thermal Free Energies -3388.158921 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6326 0.0001 5.6207 5.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7697 -154.1467 -226.4813 -0.0004 -6.1903 0.0036

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