GENERAL INFO

Title: PRODUCT_56d_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/836
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Single point TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.25268520 Eh
Zero-point correction 0.520766 Eh
Thermal correction to Energy 0.548812 Eh
Thermal correction to Enthalpy 0.549756 Eh
Thermal correction to Gibbs Free Energy 0.471122 Eh
Sum of electronic and zero-point Energies -2784.731919 Eh
Sum of electronic and thermal Energies -2784.703873 Eh
Sum of electronic and thermal Enthalpies -2784.702929 Eh
Sum of electronic and thermal Free Energies -2784.781563 Eh

Spin

S^2

S**2 before annihilation = 2.0375

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0169 -0.8632 -0.3010 3.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.4177 -399.7980 -398.7423 3.7273 0.2944 0.8831

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