GENERAL INFO

Title: /M062X B_ST_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479021
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C14H12BF3
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: -865.253775226 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6408 -0.0120 1.5257 15.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3068 -109.3885 -113.1114 -2.4719 -4.6909 1.1096

JOB |

Energies

Energy Value Units
SCF Done: -865.253775226 Eh
Zero-point correction 0.224421 Eh
Thermal correction to Energy 0.240565 Eh
Thermal correction to Enthalpy 0.241509 Eh
Thermal correction to Gibbs Free Energy 0.175142 Eh
Sum of electronic and zero-point Energies -865.029355 Eh
Sum of electronic and thermal Energies -865.013210 Eh
Sum of electronic and thermal Enthalpies -865.012266 Eh
Sum of electronic and thermal Free Energies -865.078633 Eh

Spin

S^2

S**2 before annihilation = 0.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6408 -0.0120 1.5257 15.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3066 -109.3885 -113.1114 -2.4719 -4.6909 1.1096

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