GENERAL INFO

Title: 2-B10Br9_(-)_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305099
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -23417.3550838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2288 0.7126 0.0000 1.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9790 -259.4946 -250.9678 -0.7595 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23417.3550838 Eh
Zero-point correction 0.051924 Eh
Thermal correction to Energy 0.074714 Eh
Thermal correction to Enthalpy 0.075658 Eh
Thermal correction to Gibbs Free Energy -0.006270 Eh
Sum of electronic and zero-point Energies -23417.303160 Eh
Sum of electronic and thermal Energies -23417.280370 Eh
Sum of electronic and thermal Enthalpies -23417.279426 Eh
Sum of electronic and thermal Free Energies -23417.361354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2288 0.7126 0.0000 1.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9791 -259.4946 -250.9678 -0.7595 -0.0000 -0.0000

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