GENERAL INFO

Title: gas_set_Brpdpme32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21437
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

JOB |

Energies

Energy Value Units
SCF Done: -3621.67602996 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6780 1.2223 0.1608 8.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2816 -96.4842 -102.7393 3.8136 0.5414 -5.8402

JOB |

Energies

Energy Value Units
SCF Done: -3621.67602996 Eh
Zero-point correction 0.229582 Eh
Thermal correction to Energy 0.248599 Eh
Thermal correction to Enthalpy 0.249543 Eh
Thermal correction to Gibbs Free Energy 0.179266 Eh
Sum of electronic and zero-point Energies -3621.446448 Eh
Sum of electronic and thermal Energies -3621.427431 Eh
Sum of electronic and thermal Enthalpies -3621.426486 Eh
Sum of electronic and thermal Free Energies -3621.496764 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6780 1.2223 0.1608 8.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2816 -96.4842 -102.7393 3.8136 0.5414 -5.8402

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