GENERAL INFO

Title: thf_onemetBpf3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH3BrF3PPd
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: -3380.23368504 Eh

Energy Value Units
HF -3380.233685 Eh

Spin

S^2

S**2 before annihilation = 2.0062

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0904 -5.5021 -0.0108 6.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4134 -68.2249 -75.4333 2.4624 0.0008 -0.0042

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Energies

Energy Value Units
SCF Done: -3380.23490562 Eh
Zero-point correction 0.040260 Eh
Thermal correction to Energy 0.052920 Eh
Thermal correction to Enthalpy 0.053864 Eh
Thermal correction to Gibbs Free Energy -0.006531 Eh
Sum of electronic and zero-point Energies -3380.194646 Eh
Sum of electronic and thermal Energies -3380.181986 Eh
Sum of electronic and thermal Enthalpies -3380.181041 Eh
Sum of electronic and thermal Free Energies -3380.241437 Eh

Spin

S^2

S**2 before annihilation = 0.9962

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0385 -5.2677 -0.0042 6.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1986 -68.2954 -75.3973 2.5474 0.1244 0.0108

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