GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21244
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Single point Structure
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3853.28187256 Eh
Zero-point correction 0.317398 Eh
Thermal correction to Energy 0.340782 Eh
Thermal correction to Enthalpy 0.341726 Eh
Thermal correction to Gibbs Free Energy 0.262679 Eh
Sum of electronic and zero-point Energies -3852.964474 Eh
Sum of electronic and thermal Energies -3852.941090 Eh
Sum of electronic and thermal Enthalpies -3852.940146 Eh
Sum of electronic and thermal Free Energies -3853.019194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4331 3.9119 3.0188 6.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3136 -134.0719 -144.6474 8.8383 2.6734 -7.7639

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