GENERAL INFO

Title: /DMF_solvent 4a_dimer_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C54H40F6N4Ag2
Calculation type: Geometry optimization TS
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: -3193.24580396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1856 -19.0496 16.3841 32.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1764 -765.8389 -229.7520 185.3861 201.8887 104.5231

JOB |

Energies

Energy Value Units
SCF Done: -3193.24580396 Eh
Zero-point correction 0.816743 Eh
Thermal correction to Energy 0.875116 Eh
Thermal correction to Enthalpy 0.876060 Eh
Thermal correction to Gibbs Free Energy 0.720188 Eh
Sum of electronic and zero-point Energies -3192.429061 Eh
Sum of electronic and thermal Energies -3192.370688 Eh
Sum of electronic and thermal Enthalpies -3192.369744 Eh
Sum of electronic and thermal Free Energies -3192.525616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1856 -19.0496 16.3841 32.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1764 -765.8389 -229.7520 185.3861 201.8887 104.5232

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