GENERAL INFO

Title: /M062X 3_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479044
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C9H9B11I10
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: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3598.73582879 Eh

Spin

S^2

S**2 before annihilation = 0.7741

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2805 -0.0613 1.2966 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.6312 -416.3729 -417.5535 0.2865 0.6705 1.2831

JOB |

Energies

Energy Value Units
SCF Done: -3598.73582879 Eh
Zero-point correction 0.211911 Eh
Thermal correction to Energy 0.245444 Eh
Thermal correction to Enthalpy 0.246388 Eh
Thermal correction to Gibbs Free Energy 0.136312 Eh
Sum of electronic and zero-point Energies -3598.523917 Eh
Sum of electronic and thermal Energies -3598.490385 Eh
Sum of electronic and thermal Enthalpies -3598.489441 Eh
Sum of electronic and thermal Free Energies -3598.599517 Eh

Spin

S^2

S**2 before annihilation = 0.7741

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2805 -0.0613 1.2966 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.6312 -416.3729 -417.5535 0.2865 0.6705 1.2831

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