GENERAL INFO

Title: water_ts_sp2_pdpph3_s_trans_medium
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21213
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C42H35BrP2Pd
Calculation type: Geometry optimization TS
Method(s): b3lyp
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: -5003.63678408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0219 -11.4705 4.3631 16.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7018 -302.6012 -267.1309 -33.1606 17.5220 15.4232

JOB |

Energies

Energy Value Units
SCF Done: -5003.63678408 Eh
Zero-point correction 0.641293 Eh
Thermal correction to Energy 0.684000 Eh
Thermal correction to Enthalpy 0.684944 Eh
Thermal correction to Gibbs Free Energy 0.558355 Eh
Sum of electronic and zero-point Energies -5002.995491 Eh
Sum of electronic and thermal Energies -5002.952784 Eh
Sum of electronic and thermal Enthalpies -5002.951840 Eh
Sum of electronic and thermal Free Energies -5003.078429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0219 -11.4705 4.3631 16.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7018 -302.6012 -267.1309 -33.1606 17.5220 15.4232

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