GENERAL INFO

Title: /6 6_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475256
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BF6N3O2
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: -1439.11727641 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2102 -1.1311 3.8164 11.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5948 -147.7372 -135.3943 -1.1733 10.7076 -0.2268

JOB |

Energies

Energy Value Units
SCF Done: -1439.11727641 Eh
Zero-point correction 0.247137 Eh
Thermal correction to Energy 0.269276 Eh
Thermal correction to Enthalpy 0.270221 Eh
Thermal correction to Gibbs Free Energy 0.193972 Eh
Sum of electronic and zero-point Energies -1438.870139 Eh
Sum of electronic and thermal Energies -1438.848000 Eh
Sum of electronic and thermal Enthalpies -1438.847056 Eh
Sum of electronic and thermal Free Energies -1438.923304 Eh

Spin

S^2

S**2 before annihilation = 0.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2102 -1.1311 3.8164 11.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5948 -147.7372 -135.3943 -1.1733 10.7076 -0.2268

JOB |

Energies

Energy Value Units
SCF Done: -1440.75836116 Eh

Energy Value Units
HF -1440.7583612 Eh

Spin

S^2

S**2 before annihilation = 0.7750

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3983 -1.1999 3.8347 12.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7908 -148.7365 -136.4452 -1.1599 10.7427 -0.4507

Report data Creative Commons License
This HTML file Creative Commons License