GENERAL INFO

Title: dmf_dosmet240ph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH9BrP2Pd
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3425.56656789 Eh

Energy Value Units
HF -3425.5665679 Eh

Spin

S^2

S**2 before annihilation = 2.0063

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0788 0.0634 -0.0016 11.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7166 -65.3765 -76.4593 -3.0474 -0.0100 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -3425.57702738 Eh
Zero-point correction 0.086855 Eh
Thermal correction to Energy 0.099967 Eh
Thermal correction to Enthalpy 0.100911 Eh
Thermal correction to Gibbs Free Energy 0.041340 Eh
Sum of electronic and zero-point Energies -3425.490172 Eh
Sum of electronic and thermal Energies -3425.477060 Eh
Sum of electronic and thermal Enthalpies -3425.476116 Eh
Sum of electronic and thermal Free Energies -3425.535687 Eh

Spin

S^2

S**2 before annihilation = 0.6726

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9641 0.0451 -0.0213 7.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1753 -66.5495 -76.4683 -0.2869 -0.0195 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License