GENERAL INFO

Title: dmf_set_Brpdph3cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H3BrPPd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -3042.55962898 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0271 3.4525 -0.3041 9.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3109 -49.5785 -51.1486 -3.3629 1.9573 -4.5862

JOB |

Energies

Energy Value Units
SCF Done: -3042.55962898 Eh
Zero-point correction 0.027531 Eh
Thermal correction to Energy 0.032835 Eh
Thermal correction to Enthalpy 0.033779 Eh
Thermal correction to Gibbs Free Energy -0.005028 Eh
Sum of electronic and zero-point Energies -3042.532098 Eh
Sum of electronic and thermal Energies -3042.526794 Eh
Sum of electronic and thermal Enthalpies -3042.525850 Eh
Sum of electronic and thermal Free Energies -3042.564657 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0271 3.4525 -0.3041 9.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3109 -49.5785 -51.1486 -3.3629 1.9573 -4.5862

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