GENERAL INFO

Title: water_sp2_ts_pdpf3_s_cis2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21203
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: -3572.01918954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4283 1.0299 -0.0007 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4144 -96.1532 -96.9130 7.6223 -0.0015 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -3572.01918954 Eh
Zero-point correction 0.099023 Eh
Thermal correction to Energy 0.112224 Eh
Thermal correction to Enthalpy 0.113168 Eh
Thermal correction to Gibbs Free Energy 0.053948 Eh
Sum of electronic and zero-point Energies -3571.920166 Eh
Sum of electronic and thermal Energies -3571.906966 Eh
Sum of electronic and thermal Enthalpies -3571.906022 Eh
Sum of electronic and thermal Free Energies -3571.965241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4283 1.0299 -0.0007 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4143 -96.1532 -96.9130 7.6223 -0.0015 0.0011

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