GENERAL INFO

Title: /M062X 4_ST_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479012
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C9H8B11I11
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: -3895.73043788 Eh

Spin

S^2

S**2 before annihilation = 0.7641

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1747 -0.0409 1.6746 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.3815 -440.5369 -444.0846 -0.0424 1.5554 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -3895.73043788 Eh
Zero-point correction 0.199080 Eh
Thermal correction to Energy 0.234852 Eh
Thermal correction to Enthalpy 0.235796 Eh
Thermal correction to Gibbs Free Energy 0.120466 Eh
Sum of electronic and zero-point Energies -3895.531358 Eh
Sum of electronic and thermal Energies -3895.495586 Eh
Sum of electronic and thermal Enthalpies -3895.494642 Eh
Sum of electronic and thermal Free Energies -3895.609972 Eh

Spin

S^2

S**2 before annihilation = 0.7641

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1747 -0.0409 1.6746 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.3815 -440.5369 -444.0846 -0.0424 1.5554 0.0576

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