GENERAL INFO

Title: THF_sp2_ts_pdpph3_c_trans2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21271
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: -3967.33100747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8823 -3.5193 0.0799 6.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0907 -179.7111 -172.0232 12.8877 0.0586 0.0851

JOB |

Energies

Energy Value Units
SCF Done: -3967.33100747 Eh
Zero-point correction 0.365220 Eh
Thermal correction to Energy 0.390506 Eh
Thermal correction to Enthalpy 0.391451 Eh
Thermal correction to Gibbs Free Energy 0.302642 Eh
Sum of electronic and zero-point Energies -3966.965788 Eh
Sum of electronic and thermal Energies -3966.940501 Eh
Sum of electronic and thermal Enthalpies -3966.939557 Eh
Sum of electronic and thermal Free Energies -3967.028366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8823 -3.5193 0.0799 6.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0907 -179.7111 -172.0232 12.8877 0.0586 0.0851

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