GENERAL INFO

Title: /DMF_solvent 4b-cat-I_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C52H40N4Ag
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: 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: -2370.97819770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2955 56.6894 8.8243 60.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8273 408.6659 -247.5427 196.9127 62.3433 89.1732

JOB |

Energies

Energy Value Units
SCF Done: -2370.97819770 Eh
Zero-point correction 0.789023 Eh
Thermal correction to Energy 0.836682 Eh
Thermal correction to Enthalpy 0.837626 Eh
Thermal correction to Gibbs Free Energy 0.702394 Eh
Sum of electronic and zero-point Energies -2370.189175 Eh
Sum of electronic and thermal Energies -2370.141515 Eh
Sum of electronic and thermal Enthalpies -2370.140571 Eh
Sum of electronic and thermal Free Energies -2370.275804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2955 56.6894 8.8243 60.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8274 408.6654 -247.5427 196.9128 62.3433 89.1732

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