GENERAL INFO

Title: thf_dosmet240pf3new
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH3BrF6P2Pd
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4021.24100747 Eh

Energy Value Units
HF -4021.2410075 Eh

Spin

S^2

S**2 before annihilation = 2.0061

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9159 -0.9383 0.0017 5.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0570 -104.7912 -103.3227 1.5852 0.1239 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -4021.24147054 Eh
Zero-point correction 0.049769 Eh
Thermal correction to Energy 0.068275 Eh
Thermal correction to Enthalpy 0.069219 Eh
Thermal correction to Gibbs Free Energy -0.007531 Eh
Sum of electronic and zero-point Energies -4021.191702 Eh
Sum of electronic and thermal Energies -4021.173196 Eh
Sum of electronic and thermal Enthalpies -4021.172251 Eh
Sum of electronic and thermal Free Energies -4021.249001 Eh

Spin

S^2

S**2 before annihilation = 1.0021

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8760 -0.9644 -0.0003 4.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6134 -104.5735 -103.3063 1.1350 0.0313 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License