GENERAL INFO

Title: 2_-B10Br9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305097
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10Br9O
Calculation type: Geometry optimization Minimum
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: -23493.9110689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2460 -0.0000 -5.7031 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0494 -260.9610 -238.9776 -0.0000 -4.6810 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23493.9110689 Eh
Zero-point correction 0.080546 Eh
Thermal correction to Energy 0.104539 Eh
Thermal correction to Enthalpy 0.105483 Eh
Thermal correction to Gibbs Free Energy 0.021947 Eh
Sum of electronic and zero-point Energies -23493.830523 Eh
Sum of electronic and thermal Energies -23493.806530 Eh
Sum of electronic and thermal Enthalpies -23493.805586 Eh
Sum of electronic and thermal Free Energies -23493.889121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2460 -0.0000 -5.7031 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0494 -260.9610 -238.9776 -0.0000 -4.6810 0.0000

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