GENERAL INFO

Title: TSB_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478111
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1021.57145944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5462 8.9605 6.4690 11.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2412 -138.8484 -93.3541 -16.9999 -9.5511 11.2974

JOB |

Energies

Energy Value Units
SCF Done: -1021.57145944 Eh
Zero-point correction 0.385135 Eh
Thermal correction to Energy 0.404806 Eh
Thermal correction to Enthalpy 0.405750 Eh
Thermal correction to Gibbs Free Energy 0.336375 Eh
Sum of electronic and zero-point Energies -1021.186324 Eh
Sum of electronic and thermal Energies -1021.166654 Eh
Sum of electronic and thermal Enthalpies -1021.165710 Eh
Sum of electronic and thermal Free Energies -1021.235085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5462 8.9605 6.4690 11.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2412 -138.8484 -93.3541 -16.9999 -9.5511 11.2974

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