GENERAL INFO

Title: /M062X 1_ST_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479064
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: -3882.57744185 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 0.0609 -0.2158 0.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.7051 -478.4583 -482.5885 0.1437 -3.4509 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -3882.57744185 Eh
Zero-point correction 0.198891 Eh
Thermal correction to Energy 0.235832 Eh
Thermal correction to Enthalpy 0.236777 Eh
Thermal correction to Gibbs Free Energy 0.116377 Eh
Sum of electronic and zero-point Energies -3882.378551 Eh
Sum of electronic and thermal Energies -3882.341609 Eh
Sum of electronic and thermal Enthalpies -3882.340665 Eh
Sum of electronic and thermal Free Energies -3882.461064 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 0.0609 -0.2158 0.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.7051 -478.4583 -482.5885 0.1437 -3.4509 0.0302

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