GENERAL INFO

Title: water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21190
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
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: -3853.28398140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1532 -5.0317 -4.6148 6.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4563 -138.6332 -148.5184 0.6668 0.1099 -7.6612

JOB |

Energies

Energy Value Units
SCF Done: -3853.28398140 Eh
Zero-point correction 0.317794 Eh
Thermal correction to Energy 0.342093 Eh
Thermal correction to Enthalpy 0.343037 Eh
Thermal correction to Gibbs Free Energy 0.260270 Eh
Sum of electronic and zero-point Energies -3852.966188 Eh
Sum of electronic and thermal Energies -3852.941888 Eh
Sum of electronic and thermal Enthalpies -3852.940944 Eh
Sum of electronic and thermal Free Energies -3853.023711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1532 -5.0317 -4.6148 6.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4563 -138.6332 -148.5184 0.6668 0.1099 -7.6612

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