GENERAL INFO

Title: /M062X 4_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479018
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C5H6B11I11O2
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: -3892.62334203 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 -1.5172 1.7269 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.2120 -432.2529 -427.8093 13.1169 1.0319 -2.5105

JOB |

Energies

Energy Value Units
SCF Done: -3892.62334203 Eh
Zero-point correction 0.163917 Eh
Thermal correction to Energy 0.199094 Eh
Thermal correction to Enthalpy 0.200038 Eh
Thermal correction to Gibbs Free Energy 0.086608 Eh
Sum of electronic and zero-point Energies -3892.459425 Eh
Sum of electronic and thermal Energies -3892.424248 Eh
Sum of electronic and thermal Enthalpies -3892.423304 Eh
Sum of electronic and thermal Free Energies -3892.536734 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 -1.5172 1.7269 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.2120 -432.2529 -427.8093 13.1169 1.0319 -2.5105

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