GENERAL INFO

Title: 1-B10Br9_to_2-B10Br9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305063
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -23417.3234473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1612 -0.3554 -1.7720 2.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1093 -249.4839 -247.2187 -1.8748 -2.9071 1.4684

JOB |

Energies

Energy Value Units
SCF Done: -23417.3234473 Eh
Zero-point correction 0.050312 Eh
Thermal correction to Energy 0.073002 Eh
Thermal correction to Enthalpy 0.073946 Eh
Thermal correction to Gibbs Free Energy -0.007605 Eh
Sum of electronic and zero-point Energies -23417.273135 Eh
Sum of electronic and thermal Energies -23417.250446 Eh
Sum of electronic and thermal Enthalpies -23417.249501 Eh
Sum of electronic and thermal Free Energies -23417.331053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1612 -0.3554 -1.7720 2.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1093 -249.4839 -247.2187 -1.8748 -2.9071 1.4684

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