GENERAL INFO

Title: MECP_S=3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59226
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H22HeNO8
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2170.44288457 Eh
Zero-point correction 0.344193 Eh
Thermal correction to Energy 0.373202 Eh
Thermal correction to Enthalpy 0.374146 Eh
Thermal correction to Gibbs Free Energy 0.280984 Eh
Sum of electronic and zero-point Energies -2170.098692 Eh
Sum of electronic and thermal Energies -2170.069682 Eh
Sum of electronic and thermal Enthalpies -2170.068738 Eh
Sum of electronic and thermal Free Energies -2170.161901 Eh

Spin

S^2

S**2 before annihilation = 3.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3204 2.7596 -1.1463 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0938 -164.3438 -172.0697 11.7858 -42.1169 7.0281

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