GENERAL INFO

Title: co-pc-Py_CO2_+1_3_pcm_f_m6_pc2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286230
Program: Gaussian 16 EM64L-G16RevB.01
Author: Cooksy, Andrew
Formula: C38H21CoN9O2
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: -3486.09139250 Eh
Zero-point correction 0.517242 Eh
Thermal correction to Energy 0.554464 Eh
Thermal correction to Enthalpy 0.555408 Eh
Thermal correction to Gibbs Free Energy 0.442130 Eh
Sum of electronic and zero-point Energies -3485.574150 Eh
Sum of electronic and thermal Energies -3485.536928 Eh
Sum of electronic and thermal Enthalpies -3485.535984 Eh
Sum of electronic and thermal Free Energies -3485.649262 Eh

Spin

S^2

S**2 before annihilation = 2.0293

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3525 0.0673 3.8417 3.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2549 -200.2773 -259.4261 0.7636 4.2321 -0.1956

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