GENERAL INFO

Title: dmf_set_Brpdpme32trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H18BrP2Pd
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: -3621.69520566 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5074 -3.6249 -2.9077 9.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1687 -83.6054 -101.4412 -2.0999 2.2747 -11.1223

JOB |

Energies

Energy Value Units
SCF Done: -3621.69520566 Eh
Zero-point correction 0.229485 Eh
Thermal correction to Energy 0.248590 Eh
Thermal correction to Enthalpy 0.249534 Eh
Thermal correction to Gibbs Free Energy 0.178756 Eh
Sum of electronic and zero-point Energies -3621.465720 Eh
Sum of electronic and thermal Energies -3621.446616 Eh
Sum of electronic and thermal Enthalpies -3621.445671 Eh
Sum of electronic and thermal Free Energies -3621.516450 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5074 -3.6249 -2.9077 9.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1687 -83.6054 -101.4412 -2.0999 2.2747 -11.1223

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