GENERAL INFO

Title: /M062X 4_MA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479081
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C5H6B11I11O2
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: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3892.56918639 Eh

Spin

S^2

S**2 before annihilation = 0.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7327 -1.3019 1.7142 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.0371 -432.9197 -426.9881 -12.3744 -1.5869 -0.6757

JOB |

Energies

Energy Value Units
SCF Done: -3892.56918639 Eh
Zero-point correction 0.160946 Eh
Thermal correction to Energy 0.196426 Eh
Thermal correction to Enthalpy 0.197370 Eh
Thermal correction to Gibbs Free Energy 0.083376 Eh
Sum of electronic and zero-point Energies -3892.408240 Eh
Sum of electronic and thermal Energies -3892.372760 Eh
Sum of electronic and thermal Enthalpies -3892.371816 Eh
Sum of electronic and thermal Free Energies -3892.485810 Eh

Spin

S^2

S**2 before annihilation = 0.7705

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7327 -1.3019 1.7142 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.0370 -432.9196 -426.9880 -12.3744 -1.5869 -0.6757

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