GENERAL INFO

Title: dmf_set_Brpdph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H6BrP2Pd
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: -3385.73494298 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6253 1.0258 0.6336 11.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8043 -61.1443 -66.8896 4.8323 1.5137 -5.0963

JOB |

Energies

Energy Value Units
SCF Done: -3385.73494298 Eh
Zero-point correction 0.054546 Eh
Thermal correction to Energy 0.063498 Eh
Thermal correction to Enthalpy 0.064442 Eh
Thermal correction to Gibbs Free Energy 0.016644 Eh
Sum of electronic and zero-point Energies -3385.680397 Eh
Sum of electronic and thermal Energies -3385.671445 Eh
Sum of electronic and thermal Enthalpies -3385.670501 Eh
Sum of electronic and thermal Free Energies -3385.718299 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6253 1.0258 0.6336 11.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8043 -61.1443 -66.8896 4.8323 1.5137 -5.0963

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