GENERAL INFO

Title: B12I11(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305071
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B12I11O
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: -3651.51830059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 -0.0001 5.5351 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.8396 -409.2257 -387.1148 0.0001 5.7725 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3651.51830059 Eh
Zero-point correction 0.089103 Eh
Thermal correction to Energy 0.119431 Eh
Thermal correction to Enthalpy 0.120375 Eh
Thermal correction to Gibbs Free Energy 0.018821 Eh
Sum of electronic and zero-point Energies -3651.429198 Eh
Sum of electronic and thermal Energies -3651.398870 Eh
Sum of electronic and thermal Enthalpies -3651.397925 Eh
Sum of electronic and thermal Free Energies -3651.499480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 -0.0001 5.5351 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.8400 -409.2261 -387.1152 0.0001 5.7725 -0.0003

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