GENERAL INFO

Title: /M062X 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479035
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: B12I11
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3572.94081604 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0015 1.3023 1.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.8158 -434.8228 -424.2534 0.0025 -0.0063 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -3572.94081604 Eh
Zero-point correction 0.064100 Eh
Thermal correction to Energy 0.092225 Eh
Thermal correction to Enthalpy 0.093169 Eh
Thermal correction to Gibbs Free Energy -0.005062 Eh
Sum of electronic and zero-point Energies -3572.876716 Eh
Sum of electronic and thermal Energies -3572.848591 Eh
Sum of electronic and thermal Enthalpies -3572.847647 Eh
Sum of electronic and thermal Free Energies -3572.945878 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0015 1.3023 1.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.8158 -434.8228 -424.2534 0.0025 -0.0063 -0.0021

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