GENERAL INFO

Title: water_sp2_ts_pdpf3_c_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21204
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF3PPd
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: -3572.01905856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 1.0089 -0.0018 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7466 -95.7935 -96.9454 -7.2053 0.0017 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -3572.01905856 Eh
Zero-point correction 0.098965 Eh
Thermal correction to Energy 0.112192 Eh
Thermal correction to Enthalpy 0.113136 Eh
Thermal correction to Gibbs Free Energy 0.054000 Eh
Sum of electronic and zero-point Energies -3571.920093 Eh
Sum of electronic and thermal Energies -3571.906867 Eh
Sum of electronic and thermal Enthalpies -3571.905922 Eh
Sum of electronic and thermal Free Energies -3571.965058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 1.0089 -0.0018 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7466 -95.7935 -96.9454 -7.2053 0.0017 0.0022

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