GENERAL INFO

Title: 2_-B10Cl9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305118
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10Cl9O
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -4467.97103888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4115 -0.9196 0.0000 6.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6758 -217.5463 -207.5827 -3.3580 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4467.97103888 Eh
Zero-point correction 0.085823 Eh
Thermal correction to Energy 0.107257 Eh
Thermal correction to Enthalpy 0.108201 Eh
Thermal correction to Gibbs Free Energy 0.035700 Eh
Sum of electronic and zero-point Energies -4467.885216 Eh
Sum of electronic and thermal Energies -4467.863782 Eh
Sum of electronic and thermal Enthalpies -4467.862838 Eh
Sum of electronic and thermal Free Energies -4467.935339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4115 -0.9196 0.0000 6.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6758 -217.5463 -207.5827 -3.3580 -0.0000 -0.0000

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