GENERAL INFO

Title: DMF_sp2_ts_pdpph3_s_cis2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21326
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C24H20BrPPd
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: -3967.31862764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8088 -7.1343 -1.1510 11.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3977 -185.3401 -167.8312 19.3592 2.9048 0.2427

JOB |

Energies

Energy Value Units
SCF Done: -3967.31862764 Eh
Zero-point correction 0.364976 Eh
Thermal correction to Energy 0.390254 Eh
Thermal correction to Enthalpy 0.391198 Eh
Thermal correction to Gibbs Free Energy 0.304553 Eh
Sum of electronic and zero-point Energies -3966.953652 Eh
Sum of electronic and thermal Energies -3966.928374 Eh
Sum of electronic and thermal Enthalpies -3966.927430 Eh
Sum of electronic and thermal Free Energies -3967.014075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8088 -7.1343 -1.1510 11.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3977 -185.3401 -167.8312 19.3592 2.9048 0.2427

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