GENERAL INFO

Title: 8+_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478055
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23N2O2
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -921.608870652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5755 -4.8610 -1.7280 18.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1097 -109.9539 -94.5337 -27.0665 -5.5959 14.2802

JOB |

Energies

Energy Value Units
SCF Done: -921.608870651 Eh
Zero-point correction 0.385075 Eh
Thermal correction to Energy 0.403867 Eh
Thermal correction to Enthalpy 0.404811 Eh
Thermal correction to Gibbs Free Energy 0.336690 Eh
Sum of electronic and zero-point Energies -921.223796 Eh
Sum of electronic and thermal Energies -921.205003 Eh
Sum of electronic and thermal Enthalpies -921.204059 Eh
Sum of electronic and thermal Free Energies -921.272180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5755 -4.8610 -1.7280 18.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1097 -109.9539 -94.5337 -27.0665 -5.5959 14.2802

Report data Creative Commons License
This HTML file Creative Commons License