GENERAL INFO

Title: TS1_56d_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/828
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Single point Structure
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: -2785.22537826 Eh
Zero-point correction 0.516273 Eh
Thermal correction to Energy 0.545521 Eh
Thermal correction to Enthalpy 0.546465 Eh
Thermal correction to Gibbs Free Energy 0.463575 Eh
Sum of electronic and zero-point Energies -2784.709106 Eh
Sum of electronic and thermal Energies -2784.679857 Eh
Sum of electronic and thermal Enthalpies -2784.678913 Eh
Sum of electronic and thermal Free Energies -2784.761803 Eh

Spin

S^2

S**2 before annihilation = 2.0891

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8593 -1.1150 -0.6824 5.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.4008 -399.7206 -399.4719 4.9111 2.2880 0.7316

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