GENERAL INFO

Title: co-pc_HOCO_+2_1_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286240
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C33H17CoN8O2
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3238.20664368 Eh
Zero-point correction 0.439898 Eh
Thermal correction to Energy 0.471393 Eh
Thermal correction to Enthalpy 0.472337 Eh
Thermal correction to Gibbs Free Energy 0.377370 Eh
Sum of electronic and zero-point Energies -3237.766746 Eh
Sum of electronic and thermal Energies -3237.735251 Eh
Sum of electronic and thermal Enthalpies -3237.734306 Eh
Sum of electronic and thermal Free Energies -3237.829274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3159 -0.0029 -4.7919 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9267 -87.4507 -256.9175 -0.0057 -6.8951 -0.0100

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