GENERAL INFO

Title: /M062X B_MA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479013
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H10BF3O2
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: -862.097989289 Eh

Spin

S^2

S**2 before annihilation = 0.7788

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9658 3.6846 0.8126 7.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3124 -99.7810 -101.9584 5.5768 -10.0058 -1.7765

JOB |

Energies

Energy Value Units
SCF Done: -862.097989289 Eh
Zero-point correction 0.186637 Eh
Thermal correction to Energy 0.202534 Eh
Thermal correction to Enthalpy 0.203478 Eh
Thermal correction to Gibbs Free Energy 0.139133 Eh
Sum of electronic and zero-point Energies -861.911353 Eh
Sum of electronic and thermal Energies -861.895455 Eh
Sum of electronic and thermal Enthalpies -861.894511 Eh
Sum of electronic and thermal Free Energies -861.958857 Eh

Spin

S^2

S**2 before annihilation = 0.7788

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9658 3.6846 0.8126 7.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3125 -99.7810 -101.9584 5.5767 -10.0058 -1.7765

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