GENERAL INFO

Title: gas_set_Brpdpf32trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: BrF6P2Pd
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: -3981.37122446 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2409 -0.1063 1.5384 3.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8026 -96.0973 -97.5028 2.0339 0.6154 -0.5234

JOB |

Energies

Energy Value Units
SCF Done: -3981.37122446 Eh
Zero-point correction 0.020256 Eh
Thermal correction to Energy 0.034092 Eh
Thermal correction to Enthalpy 0.035036 Eh
Thermal correction to Gibbs Free Energy -0.027092 Eh
Sum of electronic and zero-point Energies -3981.350969 Eh
Sum of electronic and thermal Energies -3981.337132 Eh
Sum of electronic and thermal Enthalpies -3981.336188 Eh
Sum of electronic and thermal Free Energies -3981.398316 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2409 -0.1063 1.5384 3.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8026 -96.0973 -97.5028 2.0339 0.6154 -0.5234

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