GENERAL INFO

Title: co-pc-Im_CO2_+1_3_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286236
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C36H20CoN10O2
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: -3464.06023457 Eh
Zero-point correction 0.500529 Eh
Thermal correction to Energy 0.536799 Eh
Thermal correction to Enthalpy 0.537743 Eh
Thermal correction to Gibbs Free Energy 0.428376 Eh
Sum of electronic and zero-point Energies -3463.559706 Eh
Sum of electronic and thermal Energies -3463.523436 Eh
Sum of electronic and thermal Enthalpies -3463.522492 Eh
Sum of electronic and thermal Free Energies -3463.631858 Eh

Spin

S^2

S**2 before annihilation = 2.0292

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4869 -0.0518 6.2658 6.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1803 -197.0135 -243.0068 -0.8613 8.2336 -0.4020

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