GENERAL INFO

Title: dmf_set_Brpdpme3cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C3H9BrPPd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3160.54461040 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0280 5.2327 -2.3545 11.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0564 -64.2734 -68.2352 -5.2342 7.1554 -5.9843

JOB |

Energies

Energy Value Units
SCF Done: -3160.54461040 Eh
Zero-point correction 0.114778 Eh
Thermal correction to Energy 0.124790 Eh
Thermal correction to Enthalpy 0.125734 Eh
Thermal correction to Gibbs Free Energy 0.076692 Eh
Sum of electronic and zero-point Energies -3160.429833 Eh
Sum of electronic and thermal Energies -3160.419820 Eh
Sum of electronic and thermal Enthalpies -3160.418876 Eh
Sum of electronic and thermal Free Energies -3160.467918 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0280 5.2327 -2.3545 11.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0564 -64.2734 -68.2352 -5.2342 7.1554 -5.9843

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