GENERAL INFO

Title: gas_set_Brpdpph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21399
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4772.10710056 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1653 5.2992 -0.4311 5.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0263 -270.6028 -254.9044 1.3403 -0.2621 2.0565

JOB |

Energies

Energy Value Units
SCF Done: -4772.10710056 Eh
Zero-point correction 0.550617 Eh
Thermal correction to Energy 0.588689 Eh
Thermal correction to Enthalpy 0.589633 Eh
Thermal correction to Gibbs Free Energy 0.469623 Eh
Sum of electronic and zero-point Energies -4771.556484 Eh
Sum of electronic and thermal Energies -4771.518412 Eh
Sum of electronic and thermal Enthalpies -4771.517468 Eh
Sum of electronic and thermal Free Energies -4771.637478 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1653 5.2992 -0.4311 5.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0263 -270.6028 -254.9044 1.3403 -0.2621 2.0565

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