GENERAL INFO

Title: 7_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478101
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
Calculation type: Geometry optimization Minimum
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: -1021.57574119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9179 9.0668 5.7934 10.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5605 -141.9957 -100.3488 -14.9663 -14.3347 12.2716

JOB |

Energies

Energy Value Units
SCF Done: -1021.57574119 Eh
Zero-point correction 0.385927 Eh
Thermal correction to Energy 0.405842 Eh
Thermal correction to Enthalpy 0.406786 Eh
Thermal correction to Gibbs Free Energy 0.337026 Eh
Sum of electronic and zero-point Energies -1021.189814 Eh
Sum of electronic and thermal Energies -1021.169900 Eh
Sum of electronic and thermal Enthalpies -1021.168955 Eh
Sum of electronic and thermal Free Energies -1021.238715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9179 9.0668 5.7934 10.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5605 -141.9957 -100.3488 -14.9663 -14.3347 12.2716

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