GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall16_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21241
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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 0.318592 Eh
Thermal correction to Energy 0.342285 Eh
Thermal correction to Enthalpy 0.343229 Eh
Thermal correction to Gibbs Free Energy 0.263453 Eh
Sum of electronic and zero-point Energies -3852.969531 Eh
Sum of electronic and thermal Energies -3852.945838 Eh
Sum of electronic and thermal Enthalpies -3852.944894 Eh
Sum of electronic and thermal Free Energies -3853.024669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0663 -0.2755 3.5046 13.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4007 -127.4305 -139.8477 -4.2629 -14.6733 -6.9702

JOB |

Energies

Energy Value Units
SCF Done: -3853.28812225 Eh
Zero-point correction 0.318590 Eh
Thermal correction to Energy 0.342282 Eh
Thermal correction to Enthalpy 0.343226 Eh
Thermal correction to Gibbs Free Energy 0.263454 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 -3853.024668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0663 -0.2755 3.5046 13.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4007 -127.4305 -139.8477 -4.2629 -14.6733 -6.9702

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