GENERAL INFO

Title: DMF_sp2_ts_pdph32_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21316
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H11BrP2Pd
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: -3617.33189772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0024 -4.4129 1.1408 4.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7025 -106.3368 -96.2852 -3.1196 -2.3430 5.0741

JOB |

Energies

Energy Value Units
SCF Done: -3617.33189772 Eh
Zero-point correction 0.142693 Eh
Thermal correction to Energy 0.157725 Eh
Thermal correction to Enthalpy 0.158670 Eh
Thermal correction to Gibbs Free Energy 0.096881 Eh
Sum of electronic and zero-point Energies -3617.189204 Eh
Sum of electronic and thermal Energies -3617.174172 Eh
Sum of electronic and thermal Enthalpies -3617.173228 Eh
Sum of electronic and thermal Free Energies -3617.235017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0024 -4.4129 1.1408 4.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7025 -106.3368 -96.2852 -3.1196 -2.3430 5.0741

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