GENERAL INFO

Title: /M062X 3_ST_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479029
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: -3598.68178753 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3348 0.0901 1.2481 1.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.3805 -417.7998 -418.9008 0.0494 -0.0897 -0.6100

JOB |

Energies

Energy Value Units
SCF Done: -3598.68178753 Eh
Zero-point correction 0.210483 Eh
Thermal correction to Energy 0.245252 Eh
Thermal correction to Enthalpy 0.246197 Eh
Thermal correction to Gibbs Free Energy 0.132669 Eh
Sum of electronic and zero-point Energies -3598.471305 Eh
Sum of electronic and thermal Energies -3598.436535 Eh
Sum of electronic and thermal Enthalpies -3598.435591 Eh
Sum of electronic and thermal Free Energies -3598.549118 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3348 0.0901 1.2481 1.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.3805 -417.7998 -418.9008 0.0494 -0.0897 -0.6100

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