GENERAL INFO

Title: water_sp2_ts_pdpph3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21215
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C24H20BrPPd
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: -3967.31950243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8803 -7.1388 -1.2138 11.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7958 -185.1044 -167.7090 19.2859 2.9856 0.3338

JOB |

Energies

Energy Value Units
SCF Done: -3967.31950243 Eh
Zero-point correction 0.364995 Eh
Thermal correction to Energy 0.390239 Eh
Thermal correction to Enthalpy 0.391183 Eh
Thermal correction to Gibbs Free Energy 0.304872 Eh
Sum of electronic and zero-point Energies -3966.954507 Eh
Sum of electronic and thermal Energies -3966.929264 Eh
Sum of electronic and thermal Enthalpies -3966.928319 Eh
Sum of electronic and thermal Free Energies -3967.014630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8803 -7.1388 -1.2138 11.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7958 -185.1044 -167.7090 19.2859 2.9856 0.3338

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