GENERAL INFO

Title: /M062X 3_MA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479034
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H7B11I10O2
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: -3595.52221305 Eh

Spin

S^2

S**2 before annihilation = 0.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9398 1.6089 -2.1498 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2726 -409.5285 -402.3991 -11.4031 5.2307 4.9026

JOB |

Energies

Energy Value Units
SCF Done: -3595.52221305 Eh
Zero-point correction 0.172322 Eh
Thermal correction to Energy 0.205955 Eh
Thermal correction to Enthalpy 0.206900 Eh
Thermal correction to Gibbs Free Energy 0.096283 Eh
Sum of electronic and zero-point Energies -3595.349891 Eh
Sum of electronic and thermal Energies -3595.316258 Eh
Sum of electronic and thermal Enthalpies -3595.315313 Eh
Sum of electronic and thermal Free Energies -3595.425930 Eh

Spin

S^2

S**2 before annihilation = 0.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9398 1.6089 -2.1498 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2726 -409.5285 -402.3991 -11.4031 5.2307 4.9026

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