GENERAL INFO

Title: /PBE0 PBE0_TSa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228175
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C23H26CoN3O2Si
Calculation type: Single point Structure
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1640.57481744 Eh
Zero-point correction 0.445149 Eh
Thermal correction to Energy 0.474971 Eh
Thermal correction to Enthalpy 0.475915 Eh
Thermal correction to Gibbs Free Energy 0.380734 Eh
Sum of electronic and zero-point Energies -1640.129668 Eh
Sum of electronic and thermal Energies -1640.099846 Eh
Sum of electronic and thermal Enthalpies -1640.098902 Eh
Sum of electronic and thermal Free Energies -1640.194083 Eh

Spin

S^2

S**2 before annihilation = 3.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1746 9.1423 2.4078 11.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4364 -141.0330 -168.3850 -17.1268 -9.9805 -11.5782

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