GENERAL INFO

Title: /M062X 1_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479004
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C8H8B12I11
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: -3882.63456955 Eh

Spin

S^2

S**2 before annihilation = 0.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 -0.1527 0.0695 0.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.1012 -476.9170 -480.6552 0.6327 2.3864 -0.0905

JOB |

Energies

Energy Value Units
SCF Done: -3882.63476406 Eh
Zero-point correction 0.200186 Eh
Thermal correction to Energy 0.235847 Eh
Thermal correction to Enthalpy 0.236791 Eh
Thermal correction to Gibbs Free Energy 0.121728 Eh
Sum of electronic and zero-point Energies -3882.434578 Eh
Sum of electronic and thermal Energies -3882.398917 Eh
Sum of electronic and thermal Enthalpies -3882.397973 Eh
Sum of electronic and thermal Free Energies -3882.513036 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 -0.1520 0.0674 0.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.1616 -477.0139 -480.7493 0.6289 2.3761 -0.0947

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