GENERAL INFO

Title: /33 33_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474616
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H21BF3N2O4
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: -1393.77226598 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5994 8.4420 0.7762 9.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7202 -133.6637 -145.7460 -14.9514 -1.1997 0.6623

JOB |

Energies

Energy Value Units
SCF Done: -1393.77226598 Eh
Zero-point correction 0.370450 Eh
Thermal correction to Energy 0.398161 Eh
Thermal correction to Enthalpy 0.399106 Eh
Thermal correction to Gibbs Free Energy 0.306080 Eh
Sum of electronic and zero-point Energies -1393.401816 Eh
Sum of electronic and thermal Energies -1393.374105 Eh
Sum of electronic and thermal Enthalpies -1393.373160 Eh
Sum of electronic and thermal Free Energies -1393.466186 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5994 8.4420 0.7762 9.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7202 -133.6637 -145.7460 -14.9514 -1.1997 0.6623

JOB |

Energies

Energy Value Units
SCF Done: -1395.33501229 Eh

Energy Value Units
HF -1395.3350123 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5452 8.4265 0.8784 9.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4489 -135.2420 -146.6018 -15.3788 -1.5987 0.6621

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