GENERAL INFO

Title: 2-B10Cl9He_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305126
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4394.33475188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 0.0000 -1.7614 1.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4872 -199.5579 -189.1163 -0.0000 -0.1793 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4394.33475188 Eh
Zero-point correction 0.057110 Eh
Thermal correction to Energy 0.080044 Eh
Thermal correction to Enthalpy 0.080989 Eh
Thermal correction to Gibbs Free Energy 0.001572 Eh
Sum of electronic and zero-point Energies -4394.277642 Eh
Sum of electronic and thermal Energies -4394.254707 Eh
Sum of electronic and thermal Enthalpies -4394.253763 Eh
Sum of electronic and thermal Free Energies -4394.333180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 0.0000 -1.7614 1.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4872 -199.5579 -189.1163 0.0000 -0.1793 -0.0000

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