GENERAL INFO

Title: water_sp2_ts_pdpph3_c_trans_fromDMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21211
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: -3967.33373902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1942 3.7542 0.0411 6.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2007 -178.9730 -171.0408 13.6331 -0.1259 0.3176

JOB |

Energies

Energy Value Units
SCF Done: -3967.33373902 Eh
Zero-point correction 0.365060 Eh
Thermal correction to Energy 0.390407 Eh
Thermal correction to Enthalpy 0.391351 Eh
Thermal correction to Gibbs Free Energy 0.301593 Eh
Sum of electronic and zero-point Energies -3966.968679 Eh
Sum of electronic and thermal Energies -3966.943332 Eh
Sum of electronic and thermal Enthalpies -3966.942388 Eh
Sum of electronic and thermal Free Energies -3967.032146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1942 3.7542 0.0411 6.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2007 -178.9730 -171.0408 13.6331 -0.1259 0.3176

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