GENERAL INFO

Title: TS1_66_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/826
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: -2785.21305952 Eh

Spin

S^2

S**2 before annihilation = 2.2204

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4331 0.0412 -0.0338 6.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.1773 -400.4443 -400.4652 3.8419 2.0072 -1.3740

JOB |

Energies

Energy Value Units
SCF Done: -2785.21305952 Eh
Zero-point correction 0.516093 Eh
Thermal correction to Energy 0.545272 Eh
Thermal correction to Enthalpy 0.546217 Eh
Thermal correction to Gibbs Free Energy 0.463748 Eh
Sum of electronic and zero-point Energies -2784.696967 Eh
Sum of electronic and thermal Energies -2784.667787 Eh
Sum of electronic and thermal Enthalpies -2784.666843 Eh
Sum of electronic and thermal Free Energies -2784.749311 Eh

Spin

S^2

S**2 before annihilation = 2.2204

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4331 0.0412 -0.0337 6.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.1773 -400.4442 -400.4652 3.8420 2.0073 -1.3740

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