GENERAL INFO

Title: I4-Ag
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C4H7F3NOAg
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 323.000 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: -732.934204157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4760 15.0361 1.4641 16.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1132 297.9342 -66.9879 -12.9005 -5.5460 45.7482

JOB |

Energies

Energy Value Units
SCF Done: -732.934204157 Eh
Zero-point correction 0.116068 Eh
Thermal correction to Energy 0.130451 Eh
Thermal correction to Enthalpy 0.131474 Eh
Thermal correction to Gibbs Free Energy 0.069544 Eh
Sum of electronic and zero-point Energies -732.818136 Eh
Sum of electronic and thermal Energies -732.803753 Eh
Sum of electronic and thermal Enthalpies -732.802730 Eh
Sum of electronic and thermal Free Energies -732.864660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4760 15.0361 1.4641 16.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1132 297.9342 -66.9879 -12.9005 -5.5460 45.7482

Report data Creative Commons License
This HTML file Creative Commons License