GENERAL INFO

Title: wat_set_Brpdpph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C36H30BrP2Pd
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4772.13274687 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7431 -9.6164 -3.7644 10.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1481 -242.8524 -250.3581 1.7268 0.7744 -3.7730

JOB |

Energies

Energy Value Units
SCF Done: -4772.13274687 Eh
Zero-point correction 0.550270 Eh
Thermal correction to Energy 0.588521 Eh
Thermal correction to Enthalpy 0.589465 Eh
Thermal correction to Gibbs Free Energy 0.468909 Eh
Sum of electronic and zero-point Energies -4771.582477 Eh
Sum of electronic and thermal Energies -4771.544226 Eh
Sum of electronic and thermal Enthalpies -4771.543282 Eh
Sum of electronic and thermal Free Energies -4771.663838 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7431 -9.6164 -3.7644 10.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1481 -242.8524 -250.3581 1.7268 0.7744 -3.7730

Report data Creative Commons License
This HTML file Creative Commons License