GENERAL INFO

Title: /DMF_solvent 4a_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C27H20F3N2Ag
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1596.59237767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1332 -9.7665 8.0789 16.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3813 -378.7629 -160.2127 78.6253 71.1723 81.2377

JOB |

Energies

Energy Value Units
SCF Done: -1596.59237767 Eh
Zero-point correction 0.406670 Eh
Thermal correction to Energy 0.435591 Eh
Thermal correction to Enthalpy 0.436535 Eh
Thermal correction to Gibbs Free Energy 0.342860 Eh
Sum of electronic and zero-point Energies -1596.185708 Eh
Sum of electronic and thermal Energies -1596.156787 Eh
Sum of electronic and thermal Enthalpies -1596.155843 Eh
Sum of electronic and thermal Free Energies -1596.249518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1332 -9.7665 8.0789 16.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3814 -378.7628 -160.2127 78.6253 71.1723 81.2377

Report data Creative Commons License
This HTML file Creative Commons License