GENERAL INFO

Title: DMF_sp2_ts_pdph3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21312
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H8BrPPd
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: -3274.16172939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3429 -9.0559 0.4403 9.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3401 -102.8582 -80.7761 -6.0976 2.8039 2.3440

JOB |

Energies

Energy Value Units
SCF Done: -3274.16172939 Eh
Zero-point correction 0.116438 Eh
Thermal correction to Energy 0.127551 Eh
Thermal correction to Enthalpy 0.128495 Eh
Thermal correction to Gibbs Free Energy 0.076178 Eh
Sum of electronic and zero-point Energies -3274.045292 Eh
Sum of electronic and thermal Energies -3274.034179 Eh
Sum of electronic and thermal Enthalpies -3274.033234 Eh
Sum of electronic and thermal Free Energies -3274.085552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3429 -9.0559 0.4403 9.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3401 -102.8582 -80.7761 -6.0976 2.8039 2.3440

Report data Creative Commons License
This HTML file Creative Commons License