GENERAL INFO

Title: dmf_onemetBpPh3d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C19H18BrPPd
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: -3775.59464188 Eh

Energy Value Units
HF -3775.5946419 Eh

Spin

S^2

S**2 before annihilation = 2.0060

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1255 -0.0771 -0.8543 11.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9723 -150.4088 -144.8921 0.0341 -2.1533 -0.5198

JOB |

Energies

Energy Value Units
SCF Done: -3775.60725289 Eh
Zero-point correction 0.307494 Eh
Thermal correction to Energy 0.330284 Eh
Thermal correction to Enthalpy 0.331229 Eh
Thermal correction to Gibbs Free Energy 0.248576 Eh
Sum of electronic and zero-point Energies -3775.299759 Eh
Sum of electronic and thermal Energies -3775.276969 Eh
Sum of electronic and thermal Enthalpies -3775.276024 Eh
Sum of electronic and thermal Free Energies -3775.358677 Eh

Spin

S^2

S**2 before annihilation = 0.7193

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6889 -0.0953 -0.5379 8.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8692 -150.5733 -146.9729 -0.1462 -0.9955 -0.4221

Report data Creative Commons License
This HTML file Creative Commons License