GENERAL INFO

Title: 1-B10Br9Ne_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305114
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9Ne
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: -23546.3181493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -4.2842 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2114 -258.2114 -246.6029 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23546.3181493 Eh
Zero-point correction 0.052536 Eh
Thermal correction to Energy 0.077813 Eh
Thermal correction to Enthalpy 0.078757 Eh
Thermal correction to Gibbs Free Energy -0.008398 Eh
Sum of electronic and zero-point Energies -23546.265613 Eh
Sum of electronic and thermal Energies -23546.240336 Eh
Sum of electronic and thermal Enthalpies -23546.239392 Eh
Sum of electronic and thermal Free Energies -23546.326547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -4.2842 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2113 -258.2113 -246.6028 0.0000 0.0000 -0.0000

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