GENERAL INFO

Title: co-pc-Py_+1_1_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286233
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C37H21CoN9
Calculation type: Single point Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3297.48337469 Eh
Zero-point correction 0.506661 Eh
Thermal correction to Energy 0.539501 Eh
Thermal correction to Enthalpy 0.540445 Eh
Thermal correction to Gibbs Free Energy 0.442888 Eh
Sum of electronic and zero-point Energies -3296.976714 Eh
Sum of electronic and thermal Energies -3296.943874 Eh
Sum of electronic and thermal Enthalpies -3296.942929 Eh
Sum of electronic and thermal Free Energies -3297.040486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 6.9079 6.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4858 -209.9094 -237.1037 -0.0009 0.0004 -0.0043

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