GENERAL INFO

Title: /M062X 4_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479041
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: -3895.78504380 Eh

Spin

S^2

S**2 before annihilation = 0.7744

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3854 0.1429 1.6799 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.1950 -440.2423 -445.0011 0.0901 -0.2781 0.0318

JOB |

Energies

Energy Value Units
SCF Done: -3895.78504380 Eh
Zero-point correction 0.201903 Eh
Thermal correction to Energy 0.237238 Eh
Thermal correction to Enthalpy 0.238183 Eh
Thermal correction to Gibbs Free Energy 0.124764 Eh
Sum of electronic and zero-point Energies -3895.583140 Eh
Sum of electronic and thermal Energies -3895.547805 Eh
Sum of electronic and thermal Enthalpies -3895.546861 Eh
Sum of electronic and thermal Free Energies -3895.660280 Eh

Spin

S^2

S**2 before annihilation = 0.7744

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3854 0.1429 1.6799 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.1950 -440.2423 -445.0011 0.0901 -0.2781 0.0318

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