GENERAL INFO

Title: gas_set_Brpdpf32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21397
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3981.37858318 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 -1.1560 -0.0003 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6895 -98.3475 -95.8138 3.8461 -0.0013 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -3981.37858318 Eh
Zero-point correction 0.020130 Eh
Thermal correction to Energy 0.033986 Eh
Thermal correction to Enthalpy 0.034930 Eh
Thermal correction to Gibbs Free Energy -0.028371 Eh
Sum of electronic and zero-point Energies -3981.358453 Eh
Sum of electronic and thermal Energies -3981.344597 Eh
Sum of electronic and thermal Enthalpies -3981.343653 Eh
Sum of electronic and thermal Free Energies -3981.406954 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 -1.1560 -0.0003 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6895 -98.3475 -95.8138 3.8461 -0.0013 -0.0013

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