GENERAL INFO

Title: dmf_dosmet240b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C7H21BrP2Pd
Calculation type: Single point Structure
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: -3661.50654288 Eh

Energy Value Units
HF -3661.5065429 Eh

Spin

S^2

S**2 before annihilation = 2.0065

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4964 3.4807 0.0128 12.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5203 -100.7559 -113.2704 12.2007 -0.0006 0.0158

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Energies

Energy Value Units
SCF Done: -3661.53589790 Eh
Zero-point correction 0.262536 Eh
Thermal correction to Energy 0.284426 Eh
Thermal correction to Enthalpy 0.285370 Eh
Thermal correction to Gibbs Free Energy 0.208481 Eh
Sum of electronic and zero-point Energies -3661.273362 Eh
Sum of electronic and thermal Energies -3661.251472 Eh
Sum of electronic and thermal Enthalpies -3661.250528 Eh
Sum of electronic and thermal Free Energies -3661.327417 Eh

Spin

S^2

S**2 before annihilation = 0.5531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2983 3.4882 0.0220 9.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2314 -101.6041 -113.3211 8.7471 -0.0161 0.0140

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