GENERAL INFO

Title: DMF_sp2_ts_pdpme32_c_transnoulliu_freqread
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21346
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -3853.28331552 Eh
Zero-point correction 0.317316 Eh
Thermal correction to Energy 0.340006 Eh
Thermal correction to Enthalpy 0.340950 Eh
Thermal correction to Gibbs Free Energy 0.263712 Eh
Sum of electronic and zero-point Energies -3852.966000 Eh
Sum of electronic and thermal Energies -3852.943310 Eh
Sum of electronic and thermal Enthalpies -3852.942366 Eh
Sum of electronic and thermal Free Energies -3853.019604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 -4.9839 -4.6506 6.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2879 -138.2425 -148.9799 2.7141 0.7944 -7.6327

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