GENERAL INFO

Title: TS2_56d_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/823
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.22810934 Eh

Spin

S^2

S**2 before annihilation = 2.0748

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4806 -1.1921 -0.6287 4.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.7864 -399.9218 -400.0765 5.0692 1.2481 0.8238

JOB |

Energies

Energy Value Units
SCF Done: -2785.22810934 Eh
Zero-point correction 0.518067 Eh
Thermal correction to Energy 0.546290 Eh
Thermal correction to Enthalpy 0.547234 Eh
Thermal correction to Gibbs Free Energy 0.467912 Eh
Sum of electronic and zero-point Energies -2784.710043 Eh
Sum of electronic and thermal Energies -2784.681820 Eh
Sum of electronic and thermal Enthalpies -2784.680875 Eh
Sum of electronic and thermal Free Energies -2784.760197 Eh

Spin

S^2

S**2 before annihilation = 2.0748

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4808 -1.1920 -0.6290 4.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.7865 -399.9217 -400.0767 5.0691 1.2482 0.8237

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