GENERAL INFO

Title: water_sp2_ts_pdpf32_s_cis2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21206
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF6P2Pd
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: -4213.01571309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1259 0.4706 2.2006 3.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1064 -144.7981 -128.3603 -1.8303 -5.2713 -4.6234

JOB |

Energies

Energy Value Units
SCF Done: -4213.01571309 Eh
Zero-point correction 0.108076 Eh
Thermal correction to Energy 0.127265 Eh
Thermal correction to Enthalpy 0.128209 Eh
Thermal correction to Gibbs Free Energy 0.054241 Eh
Sum of electronic and zero-point Energies -4212.907637 Eh
Sum of electronic and thermal Energies -4212.888449 Eh
Sum of electronic and thermal Enthalpies -4212.887504 Eh
Sum of electronic and thermal Free Energies -4212.961472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1259 0.4706 2.2006 3.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1064 -144.7981 -128.3603 -1.8303 -5.2713 -4.6234

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