GENERAL INFO

Title: water_sp2_ts_pdpf3_s_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21201
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: -3572.02205424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7544 -3.8354 -0.0104 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1634 -106.6871 -96.2554 -10.8576 0.0008 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -3572.02205424 Eh
Zero-point correction 0.099290 Eh
Thermal correction to Energy 0.112359 Eh
Thermal correction to Enthalpy 0.113303 Eh
Thermal correction to Gibbs Free Energy 0.054906 Eh
Sum of electronic and zero-point Energies -3571.922764 Eh
Sum of electronic and thermal Energies -3571.909695 Eh
Sum of electronic and thermal Enthalpies -3571.908751 Eh
Sum of electronic and thermal Free Energies -3571.967149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7544 -3.8354 -0.0104 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1634 -106.6871 -96.2554 -10.8576 0.0008 -0.0059

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