GENERAL INFO

Title: /M062X 1_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479058
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B12I11O2
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: -3879.47543172 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 -1.4799 -0.3339 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.1300 -470.0793 -464.8573 13.4735 5.2031 -2.6334

JOB |

Energies

Energy Value Units
SCF Done: -3879.47543172 Eh
Zero-point correction 0.162406 Eh
Thermal correction to Energy 0.197892 Eh
Thermal correction to Enthalpy 0.198836 Eh
Thermal correction to Gibbs Free Energy 0.083954 Eh
Sum of electronic and zero-point Energies -3879.313025 Eh
Sum of electronic and thermal Energies -3879.277540 Eh
Sum of electronic and thermal Enthalpies -3879.276596 Eh
Sum of electronic and thermal Free Energies -3879.391478 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 -1.4799 -0.3339 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.1300 -470.0793 -464.8573 13.4735 5.2031 -2.6334

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