GENERAL INFO

Title: /11 11_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474121
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: -1439.12043306 Eh

Spin

S^2

S**2 before annihilation = 0.7872

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5389 1.9572 1.2303 12.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2339 -139.1089 -143.2201 1.8119 1.9160 5.9388

JOB |

Energies

Energy Value Units
SCF Done: -1439.12043306 Eh
Zero-point correction 0.246611 Eh
Thermal correction to Energy 0.269221 Eh
Thermal correction to Enthalpy 0.270165 Eh
Thermal correction to Gibbs Free Energy 0.191552 Eh
Sum of electronic and zero-point Energies -1438.873822 Eh
Sum of electronic and thermal Energies -1438.851212 Eh
Sum of electronic and thermal Enthalpies -1438.850268 Eh
Sum of electronic and thermal Free Energies -1438.928881 Eh

Spin

S^2

S**2 before annihilation = 0.7872

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5389 1.9572 1.2304 12.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2339 -139.1089 -143.2201 1.8119 1.9160 5.9388

JOB |

Energies

Energy Value Units
SCF Done: -1440.76431374 Eh

Energy Value Units
HF -1440.7643137 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8092 1.8590 1.2910 13.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2436 -140.3169 -144.4420 1.3195 2.0636 6.2743

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