GENERAL INFO

Title: 1-B10I9(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305089
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B10I9O
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: -3005.98438595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.0682 5.4814 6.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9235 -338.1895 -326.3832 -0.0006 0.0021 -9.4758

JOB |

Energies

Energy Value Units
SCF Done: -3005.98438595 Eh
Zero-point correction 0.077233 Eh
Thermal correction to Energy 0.102866 Eh
Thermal correction to Enthalpy 0.103810 Eh
Thermal correction to Gibbs Free Energy 0.012204 Eh
Sum of electronic and zero-point Energies -3005.907152 Eh
Sum of electronic and thermal Energies -3005.881520 Eh
Sum of electronic and thermal Enthalpies -3005.880576 Eh
Sum of electronic and thermal Free Energies -3005.972182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.0682 5.4814 6.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9234 -338.1894 -326.3831 -0.0006 0.0021 -9.4758

Report data Creative Commons License
This HTML file Creative Commons License