GENERAL INFO

Title: water_sp2_ts_pdpme32_c_transnoulliu_fromTHF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21178
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3853.29269784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2666 -0.8504 3.3363 13.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1908 -126.8809 -139.4608 -2.9372 -13.9162 -6.4614

JOB |

Energies

Energy Value Units
SCF Done: -3853.29269784 Eh
Zero-point correction 0.318451 Eh
Thermal correction to Energy 0.342113 Eh
Thermal correction to Enthalpy 0.343057 Eh
Thermal correction to Gibbs Free Energy 0.263813 Eh
Sum of electronic and zero-point Energies -3852.974247 Eh
Sum of electronic and thermal Energies -3852.950585 Eh
Sum of electronic and thermal Enthalpies -3852.949641 Eh
Sum of electronic and thermal Free Energies -3853.028885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2666 -0.8504 3.3363 13.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1908 -126.8809 -139.4608 -2.9372 -13.9162 -6.4614

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