GENERAL INFO

Title: 1-B10Cl9Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9Kr
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: -7145.26756119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 9.7947 9.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2204 -221.2204 -200.9627 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7145.26756119 Eh
Zero-point correction 0.058779 Eh
Thermal correction to Energy 0.080987 Eh
Thermal correction to Enthalpy 0.081931 Eh
Thermal correction to Gibbs Free Energy 0.007109 Eh
Sum of electronic and zero-point Energies -7145.208782 Eh
Sum of electronic and thermal Energies -7145.186575 Eh
Sum of electronic and thermal Enthalpies -7145.185630 Eh
Sum of electronic and thermal Free Energies -7145.260452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 9.7947 9.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2204 -221.2204 -200.9627 -0.0000 -0.0000 -0.0000

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