GENERAL INFO

Title: co-pc_+1_1_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286243
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C32H16CoN8
Calculation type: Single point Structure
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: -3049.22218391 Eh
Zero-point correction 0.413348 Eh
Thermal correction to Energy 0.441302 Eh
Thermal correction to Enthalpy 0.442246 Eh
Thermal correction to Gibbs Free Energy 0.354663 Eh
Sum of electronic and zero-point Energies -3048.808836 Eh
Sum of electronic and thermal Energies -3048.780882 Eh
Sum of electronic and thermal Enthalpies -3048.779938 Eh
Sum of electronic and thermal Free Energies -3048.867521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0958 0.0203 0.0075 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7488 -123.8787 -240.0260 0.0160 0.0368 -0.0062

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