GENERAL INFO

Title: dmf_onemetBpf3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21366
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3380.24035316 Eh

Energy Value Units
HF -3380.2403532 Eh

Spin

S^2

S**2 before annihilation = 2.0061

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4370 -6.1349 -0.0206 7.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7383 -67.9587 -75.5751 2.4746 -0.0079 0.0094

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Energies

Energy Value Units
SCF Done: -3380.24198920 Eh
Zero-point correction 0.040435 Eh
Thermal correction to Energy 0.052860 Eh
Thermal correction to Enthalpy 0.053804 Eh
Thermal correction to Gibbs Free Energy -0.004701 Eh
Sum of electronic and zero-point Energies -3380.201554 Eh
Sum of electronic and thermal Energies -3380.189129 Eh
Sum of electronic and thermal Enthalpies -3380.188185 Eh
Sum of electronic and thermal Free Energies -3380.246691 Eh

Spin

S^2

S**2 before annihilation = 0.9841

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2449 -6.0996 -0.0106 7.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3784 -67.9803 -75.5643 2.6619 -0.0031 -0.0039

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