GENERAL INFO

Title: thf_set_Brpdpme32trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H18BrP2Pd
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3621.69162770 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6871 -3.1620 -2.2995 8.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6239 -84.5039 -101.4246 -2.3939 2.2446 -10.2586

JOB |

Energies

Energy Value Units
SCF Done: -3621.69162770 Eh
Zero-point correction 0.229543 Eh
Thermal correction to Energy 0.248627 Eh
Thermal correction to Enthalpy 0.249572 Eh
Thermal correction to Gibbs Free Energy 0.179035 Eh
Sum of electronic and zero-point Energies -3621.462085 Eh
Sum of electronic and thermal Energies -3621.443000 Eh
Sum of electronic and thermal Enthalpies -3621.442056 Eh
Sum of electronic and thermal Free Energies -3621.512593 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6871 -3.1620 -2.2995 8.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6239 -84.5039 -101.4246 -2.3939 2.2446 -10.2586

Report data Creative Commons License
This HTML file Creative Commons License