GENERAL INFO

Title: 1-B10Br9_to_2-B10Br9_(Br)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305062
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: -23417.3308180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0783 -1.8622 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2302 -247.6567 -246.0669 -0.0000 -0.0000 5.2996

JOB |

Energies

Energy Value Units
SCF Done: -23417.3308180 Eh
Zero-point correction 0.052022 Eh
Thermal correction to Energy 0.074014 Eh
Thermal correction to Enthalpy 0.074959 Eh
Thermal correction to Gibbs Free Energy -0.004740 Eh
Sum of electronic and zero-point Energies -23417.278796 Eh
Sum of electronic and thermal Energies -23417.256804 Eh
Sum of electronic and thermal Enthalpies -23417.255859 Eh
Sum of electronic and thermal Free Energies -23417.335558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0783 -1.8622 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2302 -247.6567 -246.0669 -0.0000 -0.0000 5.2996

Report data Creative Commons License
This HTML file Creative Commons License