GENERAL INFO

Title: /M062X 1_MA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479087
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B12I11O2
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: -3879.42219927 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -1.5606 -0.2166 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.8001 -469.9394 -464.5253 -13.2372 -4.0713 -0.7771

JOB |

Energies

Energy Value Units
SCF Done: -3879.42219927 Eh
Zero-point correction 0.161015 Eh
Thermal correction to Energy 0.196645 Eh
Thermal correction to Enthalpy 0.197589 Eh
Thermal correction to Gibbs Free Energy 0.082154 Eh
Sum of electronic and zero-point Energies -3879.261185 Eh
Sum of electronic and thermal Energies -3879.225555 Eh
Sum of electronic and thermal Enthalpies -3879.224610 Eh
Sum of electronic and thermal Free Energies -3879.340045 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -1.5606 -0.2166 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.8000 -469.9394 -464.5253 -13.2372 -4.0713 -0.7771

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