GENERAL INFO

Title: /M062X 1_ST_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479067
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C8H8B12I11
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3882.57572429 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9364 0.0448 -0.0397 0.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.5694 -478.4027 -482.1090 -0.0412 -2.6367 -0.3993

JOB |

Energies

Energy Value Units
SCF Done: -3882.57572429 Eh
Zero-point correction 0.198782 Eh
Thermal correction to Energy 0.234735 Eh
Thermal correction to Enthalpy 0.235679 Eh
Thermal correction to Gibbs Free Energy 0.118503 Eh
Sum of electronic and zero-point Energies -3882.376942 Eh
Sum of electronic and thermal Energies -3882.340989 Eh
Sum of electronic and thermal Enthalpies -3882.340045 Eh
Sum of electronic and thermal Free Energies -3882.457222 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9364 0.0448 -0.0397 0.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.5695 -478.4027 -482.1090 -0.0412 -2.6367 -0.3993

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