GENERAL INFO

Title: /13 13_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474165
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BF6N4O2
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: -1417.07793926 Eh

Spin

S^2

S**2 before annihilation = 0.7853

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3216 1.7398 1.6602 13.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5166 -133.0636 -135.5978 2.8054 0.8344 7.3762

JOB |

Energies

Energy Value Units
SCF Done: -1417.07793926 Eh
Zero-point correction 0.229949 Eh
Thermal correction to Energy 0.252010 Eh
Thermal correction to Enthalpy 0.252954 Eh
Thermal correction to Gibbs Free Energy 0.175061 Eh
Sum of electronic and zero-point Energies -1416.847991 Eh
Sum of electronic and thermal Energies -1416.825930 Eh
Sum of electronic and thermal Enthalpies -1416.824985 Eh
Sum of electronic and thermal Free Energies -1416.902878 Eh

Spin

S^2

S**2 before annihilation = 0.7853

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3216 1.7398 1.6602 13.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5166 -133.0636 -135.5978 2.8054 0.8344 7.3762

JOB |

Energies

Energy Value Units
SCF Done: -1418.70290450 Eh

Energy Value Units
HF -1418.7029045 Eh

Spin

S^2

S**2 before annihilation = 0.7851

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4355 1.6728 1.6722 13.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2952 -134.4260 -136.9206 2.2610 1.0489 7.5344

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