GENERAL INFO

Title: TS1_56d_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/829
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.22389201 Eh
Zero-point correction 0.516158 Eh
Thermal correction to Energy 0.545429 Eh
Thermal correction to Enthalpy 0.546373 Eh
Thermal correction to Gibbs Free Energy 0.464615 Eh
Sum of electronic and zero-point Energies -2784.707734 Eh
Sum of electronic and thermal Energies -2784.678463 Eh
Sum of electronic and thermal Enthalpies -2784.677519 Eh
Sum of electronic and thermal Free Energies -2784.759277 Eh

Spin

S^2

S**2 before annihilation = 0.8267

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5424 -1.9205 -0.1897 5.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.6298 -401.6538 -400.3390 7.4872 2.8061 1.4021

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