GENERAL INFO

Title: 1-B10Br9Ar_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305113
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: ArB10Br9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -23944.9219024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -6.7476 6.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1964 -268.1964 -245.1209 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23944.9219024 Eh
Zero-point correction 0.053880 Eh
Thermal correction to Energy 0.078494 Eh
Thermal correction to Enthalpy 0.079439 Eh
Thermal correction to Gibbs Free Energy -0.005346 Eh
Sum of electronic and zero-point Energies -23944.868022 Eh
Sum of electronic and thermal Energies -23944.843408 Eh
Sum of electronic and thermal Enthalpies -23944.842464 Eh
Sum of electronic and thermal Free Energies -23944.927248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -6.7476 6.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1964 -268.1964 -245.1209 -0.0000 0.0000 -0.0000

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