GENERAL INFO

Title: B6Cl5Ne_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305174
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Cl5Ne
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: -2579.64258719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -3.8519 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1910 -126.1910 -110.2936 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2579.64258719 Eh
Zero-point correction 0.031193 Eh
Thermal correction to Energy 0.045995 Eh
Thermal correction to Enthalpy 0.046939 Eh
Thermal correction to Gibbs Free Energy -0.017864 Eh
Sum of electronic and zero-point Energies -2579.611394 Eh
Sum of electronic and thermal Energies -2579.596592 Eh
Sum of electronic and thermal Enthalpies -2579.595648 Eh
Sum of electronic and thermal Free Energies -2579.660451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.8519 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1911 -126.1911 -110.2936 -0.0000 -0.0000 -0.0000

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