GENERAL INFO

Title: dmf_dostransPh240
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C37H33BrP2Pd
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: -4811.95565384 Eh

Energy Value Units
HF -4811.9556538 Eh

Spin

S^2

S**2 before annihilation = 2.0063

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 10.9529 -0.2207 10.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7084 -291.8301 -253.2028 -1.3815 0.4409 0.8046

JOB |

Energies

Energy Value Units
SCF Done: -4811.97767321 Eh
Zero-point correction 0.581774 Eh
Thermal correction to Energy 0.623587 Eh
Thermal correction to Enthalpy 0.624531 Eh
Thermal correction to Gibbs Free Energy 0.493820 Eh
Sum of electronic and zero-point Energies -4811.395900 Eh
Sum of electronic and thermal Energies -4811.354086 Eh
Sum of electronic and thermal Enthalpies -4811.353142 Eh
Sum of electronic and thermal Free Energies -4811.483854 Eh

Spin

S^2

S**2 before annihilation = 0.7942

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 8.5655 -0.3399 8.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4917 -278.5570 -255.2806 -0.1864 -0.0444 0.4320

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