GENERAL INFO

Title: /M062X 4_ST_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479040
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C9H8B11I11
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: -3895.73094831 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3225 0.0169 1.3099 3.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.3112 -439.3686 -443.7078 -0.1181 3.6464 0.1556

JOB |

Energies

Energy Value Units
SCF Done: -3895.73094831 Eh
Zero-point correction 0.199159 Eh
Thermal correction to Energy 0.235893 Eh
Thermal correction to Enthalpy 0.236838 Eh
Thermal correction to Gibbs Free Energy 0.118655 Eh
Sum of electronic and zero-point Energies -3895.531789 Eh
Sum of electronic and thermal Energies -3895.495055 Eh
Sum of electronic and thermal Enthalpies -3895.494111 Eh
Sum of electronic and thermal Free Energies -3895.612294 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3225 0.0169 1.3099 3.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.3112 -439.3686 -443.7078 -0.1181 3.6464 0.1556

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