GENERAL INFO

Title: /6 6_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475252
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H11BF6N3O3
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: -1552.34110083 Eh

Spin

S^2

S**2 before annihilation = 0.7962

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5417 -4.6690 0.3131 14.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4739 -148.4140 -155.2628 2.1675 -0.1657 0.6356

JOB |

Energies

Energy Value Units
SCF Done: -1552.34110083 Eh
Zero-point correction 0.257149 Eh
Thermal correction to Energy 0.281243 Eh
Thermal correction to Enthalpy 0.282187 Eh
Thermal correction to Gibbs Free Energy 0.200805 Eh
Sum of electronic and zero-point Energies -1552.083952 Eh
Sum of electronic and thermal Energies -1552.059858 Eh
Sum of electronic and thermal Enthalpies -1552.058913 Eh
Sum of electronic and thermal Free Energies -1552.140295 Eh

Spin

S^2

S**2 before annihilation = 0.7962

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5417 -4.6690 0.3131 14.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4739 -148.4140 -155.2628 2.1675 -0.1657 0.6356

JOB |

Energies

Energy Value Units
SCF Done: -1554.11042997 Eh

Energy Value Units
HF -1554.11043 Eh

Spin

S^2

S**2 before annihilation = 0.7947

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7826 -4.6273 0.2715 14.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8467 -149.4145 -156.5234 2.7092 -0.4290 0.8777

Report data Creative Commons License
This HTML file Creative Commons License