GENERAL INFO

Title: 2-B10Br9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305100
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10Br9O
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -23493.9116862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0992 -1.9023 -5.6467 6.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7384 -262.3040 -240.4175 -0.5478 -6.0442 6.9729

JOB |

Energies

Energy Value Units
SCF Done: -23493.9116862 Eh
Zero-point correction 0.080634 Eh
Thermal correction to Energy 0.104737 Eh
Thermal correction to Enthalpy 0.105681 Eh
Thermal correction to Gibbs Free Energy 0.021634 Eh
Sum of electronic and zero-point Energies -23493.831052 Eh
Sum of electronic and thermal Energies -23493.806949 Eh
Sum of electronic and thermal Enthalpies -23493.806005 Eh
Sum of electronic and thermal Free Energies -23493.890052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0992 -1.9023 -5.6467 6.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7384 -262.3040 -240.4175 -0.5478 -6.0442 6.9729

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