GENERAL INFO

Title: co-pc-Im_+1_3_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286238
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C35H20CoN10
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: -3275.46738720 Eh
Zero-point correction 0.487850 Eh
Thermal correction to Energy 0.520732 Eh
Thermal correction to Enthalpy 0.521676 Eh
Thermal correction to Gibbs Free Energy 0.421293 Eh
Sum of electronic and zero-point Energies -3274.979537 Eh
Sum of electronic and thermal Energies -3274.946655 Eh
Sum of electronic and thermal Enthalpies -3274.945711 Eh
Sum of electronic and thermal Free Energies -3275.046094 Eh

Spin

S^2

S**2 before annihilation = 2.0290

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5532 -0.1126 5.0557 5.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2927 -182.7335 -231.3554 -0.1462 6.3361 -0.6012

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