GENERAL INFO

Title: B6Cl5(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305170
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B6Cl5O
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: -2527.20160299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1795 0.0000 -4.4335 6.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7119 -129.5563 -114.0872 -0.0000 -11.6263 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2527.20160299 Eh
Zero-point correction 0.059774 Eh
Thermal correction to Energy 0.073461 Eh
Thermal correction to Enthalpy 0.074405 Eh
Thermal correction to Gibbs Free Energy 0.016683 Eh
Sum of electronic and zero-point Energies -2527.141829 Eh
Sum of electronic and thermal Energies -2527.128142 Eh
Sum of electronic and thermal Enthalpies -2527.127198 Eh
Sum of electronic and thermal Free Energies -2527.184920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1795 -0.0000 -4.4335 6.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7118 -129.5562 -114.0872 -0.0000 -11.6263 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License