GENERAL INFO

Title: water_sp2_ts_pdpme3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21183
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C9H14BrPPd
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: -3392.15759029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1156 -3.9204 0.0098 5.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5168 -109.3403 -101.7477 6.4726 0.0204 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -3392.15759029 Eh
Zero-point correction 0.204004 Eh
Thermal correction to Energy 0.219739 Eh
Thermal correction to Enthalpy 0.220683 Eh
Thermal correction to Gibbs Free Energy 0.157826 Eh
Sum of electronic and zero-point Energies -3391.953586 Eh
Sum of electronic and thermal Energies -3391.937852 Eh
Sum of electronic and thermal Enthalpies -3391.936907 Eh
Sum of electronic and thermal Free Energies -3391.999765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1156 -3.9204 0.0098 5.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5168 -109.3403 -101.7477 6.4726 0.0204 -0.0044

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