GENERAL INFO

Title: 7_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478054
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1021.59012124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6982 11.4500 7.2148 13.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5688 -143.1874 -94.6244 -20.5196 -17.1047 13.6761

JOB |

Energies

Energy Value Units
SCF Done: -1021.59012124 Eh
Zero-point correction 0.385232 Eh
Thermal correction to Energy 0.405457 Eh
Thermal correction to Enthalpy 0.406402 Eh
Thermal correction to Gibbs Free Energy 0.334531 Eh
Sum of electronic and zero-point Energies -1021.204889 Eh
Sum of electronic and thermal Energies -1021.184664 Eh
Sum of electronic and thermal Enthalpies -1021.183720 Eh
Sum of electronic and thermal Free Energies -1021.255590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6982 11.4500 7.2148 13.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5688 -143.1874 -94.6244 -20.5196 -17.1047 13.6761

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