GENERAL INFO

Title: 1-B10Cl9Ne_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305135
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9Ne
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: -4520.38010173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -5.1155 5.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3987 -205.3987 -192.7579 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4520.38010173 Eh
Zero-point correction 0.057349 Eh
Thermal correction to Energy 0.080209 Eh
Thermal correction to Enthalpy 0.081153 Eh
Thermal correction to Gibbs Free Energy 0.004606 Eh
Sum of electronic and zero-point Energies -4520.322752 Eh
Sum of electronic and thermal Energies -4520.299893 Eh
Sum of electronic and thermal Enthalpies -4520.298948 Eh
Sum of electronic and thermal Free Energies -4520.375495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -5.1155 5.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3987 -205.3987 -192.7578 -0.0000 0.0000 0.0000

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