GENERAL INFO

Title: DMF_sp2_ts_pdpme32_c_transnoulliu_fromTHF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21345
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -3853.29214136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2521 -0.7748 3.3625 13.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2631 -126.9386 -139.5107 -3.1051 -14.0223 -6.5249

JOB |

Energies

Energy Value Units
SCF Done: -3853.29214136 Eh
Zero-point correction 0.318473 Eh
Thermal correction to Energy 0.342138 Eh
Thermal correction to Enthalpy 0.343082 Eh
Thermal correction to Gibbs Free Energy 0.263810 Eh
Sum of electronic and zero-point Energies -3852.973668 Eh
Sum of electronic and thermal Energies -3852.950004 Eh
Sum of electronic and thermal Enthalpies -3852.949060 Eh
Sum of electronic and thermal Free Energies -3853.028331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2521 -0.7748 3.3625 13.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2631 -126.9386 -139.5108 -3.1051 -14.0223 -6.5249

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