GENERAL INFO

Title: dmf_dostrans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C7H21BrP2Pd
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: -3661.53229503 Eh

Energy Value Units
HF -3661.532295 Eh

Spin

S^2

S**2 before annihilation = 2.0058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -9.1299 -0.0055 9.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1527 -126.1113 -112.7445 -0.0050 -0.0012 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3661.54080481 Eh
Zero-point correction 0.261173 Eh
Thermal correction to Energy 0.283789 Eh
Thermal correction to Enthalpy 0.284733 Eh
Thermal correction to Gibbs Free Energy 0.204221 Eh
Sum of electronic and zero-point Energies -3661.279631 Eh
Sum of electronic and thermal Energies -3661.257016 Eh
Sum of electronic and thermal Enthalpies -3661.256072 Eh
Sum of electronic and thermal Free Energies -3661.336584 Eh

Spin

S^2

S**2 before annihilation = 0.7723

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.2374 0.0138 8.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3261 -122.6913 -112.9462 -0.0001 0.0000 0.0186

Report data Creative Commons License
This HTML file Creative Commons License