GENERAL INFO

Title: KIE_ts_oxo_S1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3682
Program: Gaussian 16 ES64L-G16RevB.01
Author: Besalú-Sala, Pau
Formula: C50H89F6HeN4O5
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 273.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

JOB |

Energies

Energy Value Units
SCF Done: -4879.60256632 Eh
Zero-point correction 1.293159 Eh
Thermal correction to Energy 1.362063 Eh
Thermal correction to Enthalpy 1.362928 Eh
Thermal correction to Gibbs Free Energy 1.189237 Eh
Sum of electronic and zero-point Energies -4878.309407 Eh
Sum of electronic and thermal Energies -4878.240503 Eh
Sum of electronic and thermal Enthalpies -4878.239638 Eh
Sum of electronic and thermal Free Energies -4878.413330 Eh

Spin

S^2

S**2 before annihilation = 2.8664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4760 -5.3743 15.3804 17.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1433 -401.5138 -354.7842 18.0534 -13.7096 -15.0945

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