GENERAL INFO

Title: 1-B10Cl9He_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305136
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9He
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -4394.31686508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.9811 4.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2983 -203.2983 -186.1876 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4394.31686508 Eh
Zero-point correction 0.060207 Eh
Thermal correction to Energy 0.081492 Eh
Thermal correction to Enthalpy 0.082436 Eh
Thermal correction to Gibbs Free Energy 0.011359 Eh
Sum of electronic and zero-point Energies -4394.256658 Eh
Sum of electronic and thermal Energies -4394.235373 Eh
Sum of electronic and thermal Enthalpies -4394.234429 Eh
Sum of electronic and thermal Free Energies -4394.305506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -4.9811 4.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2983 -203.2983 -186.1876 0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License