GENERAL INFO

Title: 1-B10Br9Kr_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305112
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Br9Kr
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: -26171.2060116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 8.1422 8.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5940 -274.5940 -250.6402 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -26171.2060116 Eh
Zero-point correction 0.053725 Eh
Thermal correction to Energy 0.078464 Eh
Thermal correction to Enthalpy 0.079408 Eh
Thermal correction to Gibbs Free Energy -0.006218 Eh
Sum of electronic and zero-point Energies -26171.152287 Eh
Sum of electronic and thermal Energies -26171.127548 Eh
Sum of electronic and thermal Enthalpies -26171.126603 Eh
Sum of electronic and thermal Free Energies -26171.212229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 8.1422 8.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5940 -274.5940 -250.6401 0.0000 -0.0000 -0.0000

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