GENERAL INFO

Title: dmf_onemetBph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH6BrPPd
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: -3082.38380158 Eh

Energy Value Units
HF -3082.3838016 Eh

Spin

S^2

S**2 before annihilation = 2.0058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9790 -0.8893 -0.0010 10.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1927 -55.2318 -61.6662 -3.8860 0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3082.40488640 Eh
Zero-point correction 0.059491 Eh
Thermal correction to Energy 0.069104 Eh
Thermal correction to Enthalpy 0.070048 Eh
Thermal correction to Gibbs Free Energy 0.019295 Eh
Sum of electronic and zero-point Energies -3082.345395 Eh
Sum of electronic and thermal Energies -3082.335783 Eh
Sum of electronic and thermal Enthalpies -3082.334838 Eh
Sum of electronic and thermal Free Energies -3082.385592 Eh

Spin

S^2

S**2 before annihilation = 0.7843

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3392 -0.8974 0.0003 7.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5270 -56.0480 -61.9068 -3.2103 -0.0001 -0.0001

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