GENERAL INFO

Title: dmf_set_Brpdph32trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21389
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: -3385.73097353 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3461 -2.7374 -1.1976 8.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -52.0195 -65.3588 0.0908 2.9335 -6.9777

JOB |

Energies

Energy Value Units
SCF Done: -3385.73097353 Eh
Zero-point correction 0.054993 Eh
Thermal correction to Energy 0.064674 Eh
Thermal correction to Enthalpy 0.065619 Eh
Thermal correction to Gibbs Free Energy 0.016079 Eh
Sum of electronic and zero-point Energies -3385.675981 Eh
Sum of electronic and thermal Energies -3385.666299 Eh
Sum of electronic and thermal Enthalpies -3385.665355 Eh
Sum of electronic and thermal Free Energies -3385.714894 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3461 -2.7374 -1.1976 8.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -52.0195 -65.3588 0.0908 2.9335 -6.9777

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