GENERAL INFO

Title: /11 11_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474118
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BF6N3O4
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1628.67448593 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3431 -3.6634 0.5692 12.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2163 -150.2304 -154.5525 -6.2928 -9.9652 -2.1462

JOB |

Energies

Energy Value Units
SCF Done: -1628.67448593 Eh
Zero-point correction 0.280052 Eh
Thermal correction to Energy 0.306635 Eh
Thermal correction to Enthalpy 0.307579 Eh
Thermal correction to Gibbs Free Energy 0.218598 Eh
Sum of electronic and zero-point Energies -1628.394434 Eh
Sum of electronic and thermal Energies -1628.367851 Eh
Sum of electronic and thermal Enthalpies -1628.366907 Eh
Sum of electronic and thermal Free Energies -1628.455887 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3431 -3.6634 0.5692 12.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2164 -150.2304 -154.5525 -6.2928 -9.9652 -2.1462

JOB |

Energies

Energy Value Units
SCF Done: -1630.53670177 Eh

Energy Value Units
HF -1630.5367018 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4388 -3.6838 0.6550 12.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4961 -151.5561 -155.6265 -6.5390 -9.5109 -1.9027

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