GENERAL INFO

Title: TS2_55_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/825
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.24962224 Eh

Spin

S^2

S**2 before annihilation = 0.8116

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4953 -1.6940 0.3586 5.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.1099 -400.9213 -400.8650 6.4319 -0.9851 -0.7846

JOB |

Energies

Energy Value Units
SCF Done: -2785.24962224 Eh
Zero-point correction 0.518472 Eh
Thermal correction to Energy 0.546751 Eh
Thermal correction to Enthalpy 0.547695 Eh
Thermal correction to Gibbs Free Energy 0.469018 Eh
Sum of electronic and zero-point Energies -2784.731150 Eh
Sum of electronic and thermal Energies -2784.702871 Eh
Sum of electronic and thermal Enthalpies -2784.701927 Eh
Sum of electronic and thermal Free Energies -2784.780604 Eh

Spin

S^2

S**2 before annihilation = 0.8116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4954 -1.6941 0.3587 5.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.1099 -400.9214 -400.8650 6.4319 -0.9851 -0.7845

Report data Creative Commons License
This HTML file Creative Commons License