GENERAL INFO

Title: co-pc-Im_+1_1_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286239
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C35H20CoN10
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3275.45625272 Eh
Zero-point correction 0.489769 Eh
Thermal correction to Energy 0.521859 Eh
Thermal correction to Enthalpy 0.522803 Eh
Thermal correction to Gibbs Free Energy 0.426990 Eh
Sum of electronic and zero-point Energies -3274.966484 Eh
Sum of electronic and thermal Energies -3274.934394 Eh
Sum of electronic and thermal Enthalpies -3274.933450 Eh
Sum of electronic and thermal Free Energies -3275.029263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6291 -0.0001 8.3736 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1606 -206.0667 -225.9309 0.0352 -6.2094 -0.0007

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