GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21220
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Geometry optimization TS
Method(s): b3lyp thf
Temperature 298.150 298.150 K
Pressure 1.00000 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: -3853.28812225 Eh
Zero-point correction 0.318589 Eh
Thermal correction to Energy 0.342282 Eh
Thermal correction to Enthalpy 0.343226 Eh
Thermal correction to Gibbs Free Energy 0.263462 Eh
Sum of electronic and zero-point Energies -3852.969533 Eh
Sum of electronic and thermal Energies -3852.945840 Eh
Sum of electronic and thermal Enthalpies -3852.944896 Eh
Sum of electronic and thermal Free Energies -3853.024661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0661 -0.2754 3.5041 13.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3999 -127.4305 -139.8475 -4.2635 -14.6724 -6.9698

JOB |

Energies

Energy Value Units
SCF Done: -3853.28812225 Eh
Zero-point correction 0.318591 Eh
Thermal correction to Energy 0.342283 Eh
Thermal correction to Enthalpy 0.343227 Eh
Thermal correction to Gibbs Free Energy 0.263465 Eh
Sum of electronic and zero-point Energies -3852.969531 Eh
Sum of electronic and thermal Energies -3852.945839 Eh
Sum of electronic and thermal Enthalpies -3852.944895 Eh
Sum of electronic and thermal Free Energies -3853.024657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0661 -0.2754 3.5041 13.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3999 -127.4305 -139.8475 -4.2635 -14.6724 -6.9698

Report data Creative Commons License
This HTML file Creative Commons License