GENERAL INFO

Title: /cycle RA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493219
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C18H18NO
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 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -826.687819420 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 4.7135 -0.8577 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3705 -106.6289 -119.4796 2.1557 -2.0176 -5.6656

JOB |

Energies

Energy Value Units
SCF Done: -826.687819420 Eh
Zero-point correction 0.310219 Eh
Thermal correction to Energy 0.329228 Eh
Thermal correction to Enthalpy 0.330172 Eh
Thermal correction to Gibbs Free Energy 0.260513 Eh
Sum of electronic and zero-point Energies -826.377601 Eh
Sum of electronic and thermal Energies -826.358592 Eh
Sum of electronic and thermal Enthalpies -826.357648 Eh
Sum of electronic and thermal Free Energies -826.427306 Eh

Spin

S^2

S**2 before annihilation = 0.7758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 4.7135 -0.8577 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3706 -106.6290 -119.4796 2.1557 -2.0177 -5.6657

Report data Creative Commons License
This HTML file Creative Commons License