GENERAL INFO

Title: /M062X 3_ST_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479052
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C9H9B11I10
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: -3598.67885482 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 -0.0253 1.0826 1.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.8350 -418.0156 -417.4766 -0.1056 -1.4943 0.1999

JOB |

Energies

Energy Value Units
SCF Done: -3598.67896099 Eh
Zero-point correction 0.210386 Eh
Thermal correction to Energy 0.244259 Eh
Thermal correction to Enthalpy 0.245203 Eh
Thermal correction to Gibbs Free Energy 0.133773 Eh
Sum of electronic and zero-point Energies -3598.468575 Eh
Sum of electronic and thermal Energies -3598.434702 Eh
Sum of electronic and thermal Enthalpies -3598.433758 Eh
Sum of electronic and thermal Free Energies -3598.545188 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 -0.0250 1.0823 1.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.8390 -418.0303 -417.4875 -0.1048 -1.4996 0.1998

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