GENERAL INFO

Title: co-pc-Py_CO_+2_2_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286229
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C38H21CoN9O
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: 2 2

JOB |

Energies

Energy Value Units
SCF Done: -3410.59908474 Eh
Zero-point correction 0.510990 Eh
Thermal correction to Energy 0.548955 Eh
Thermal correction to Enthalpy 0.549899 Eh
Thermal correction to Gibbs Free Energy 0.435710 Eh
Sum of electronic and zero-point Energies -3410.088095 Eh
Sum of electronic and thermal Energies -3410.050130 Eh
Sum of electronic and thermal Enthalpies -3410.049185 Eh
Sum of electronic and thermal Free Energies -3410.163374 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 1.7754 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7010 -133.7380 -247.6550 0.0105 -0.0317 -0.0174

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