GENERAL INFO

Title: PRODUCT_55_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/838
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: -2785.28609242 Eh
Zero-point correction 0.521975 Eh
Thermal correction to Energy 0.549809 Eh
Thermal correction to Enthalpy 0.550753 Eh
Thermal correction to Gibbs Free Energy 0.472424 Eh
Sum of electronic and zero-point Energies -2784.764117 Eh
Sum of electronic and thermal Energies -2784.736283 Eh
Sum of electronic and thermal Enthalpies -2784.735339 Eh
Sum of electronic and thermal Free Energies -2784.813668 Eh

Spin

S^2

S**2 before annihilation = 2.0588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8823 -0.8005 0.3101 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.4614 -399.5725 -399.2376 4.2513 -1.1591 -0.0144

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