GENERAL INFO

Title: THF_sp2_ts_pdpph3_s_cis_fromDMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21275
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3967.33105612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9100 3.4726 0.0493 6.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4364 -179.4427 -172.0338 12.8540 -0.0365 0.2716

JOB |

Energies

Energy Value Units
SCF Done: -3967.33105612 Eh
Zero-point correction 0.365113 Eh
Thermal correction to Energy 0.389510 Eh
Thermal correction to Enthalpy 0.390454 Eh
Thermal correction to Gibbs Free Energy 0.305483 Eh
Sum of electronic and zero-point Energies -3966.965943 Eh
Sum of electronic and thermal Energies -3966.941546 Eh
Sum of electronic and thermal Enthalpies -3966.940602 Eh
Sum of electronic and thermal Free Energies -3967.025573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9100 3.4726 0.0493 6.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4364 -179.4427 -172.0339 12.8540 -0.0365 0.2716

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