GENERAL INFO

Title: co-pc_+1_3_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286246
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C32H16CoN8
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: 1 3

JOB |

Energies

Energy Value Units
SCF Done: -3049.27949393 Eh
Zero-point correction 0.415015 Eh
Thermal correction to Energy 0.442516 Eh
Thermal correction to Enthalpy 0.443460 Eh
Thermal correction to Gibbs Free Energy 0.356963 Eh
Sum of electronic and zero-point Energies -3048.864479 Eh
Sum of electronic and thermal Energies -3048.836978 Eh
Sum of electronic and thermal Enthalpies -3048.836034 Eh
Sum of electronic and thermal Free Energies -3048.922531 Eh

Spin

S^2

S**2 before annihilation = 2.0281

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8038 -144.8035 -238.5136 -0.0000 0.0031 0.0017

Report data Creative Commons License
This HTML file Creative Commons License