GENERAL INFO

Title: co-pc-Im_HOCO_+2_1_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286234
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C36H21CoN10O2
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3464.40207463 Eh
Zero-point correction 0.513699 Eh
Thermal correction to Energy 0.550000 Eh
Thermal correction to Enthalpy 0.550944 Eh
Thermal correction to Gibbs Free Energy 0.444857 Eh
Sum of electronic and zero-point Energies -3463.888376 Eh
Sum of electronic and thermal Energies -3463.852075 Eh
Sum of electronic and thermal Enthalpies -3463.851131 Eh
Sum of electronic and thermal Free Energies -3463.957218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2677 -2.2252 10.2624 11.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0267 -122.6320 -253.2803 3.9937 0.9249 7.7509

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