GENERAL INFO

Title: /33 33_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474617
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BF3N2O2
Calculation type: Geometry optimization Minimum
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: -1204.21064420 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 2.2762 -0.3209 5.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7472 -139.9379 -135.5984 4.1337 3.4089 -5.5785

JOB |

Energies

Energy Value Units
SCF Done: -1204.21064420 Eh
Zero-point correction 0.337599 Eh
Thermal correction to Energy 0.362259 Eh
Thermal correction to Enthalpy 0.363204 Eh
Thermal correction to Gibbs Free Energy 0.279803 Eh
Sum of electronic and zero-point Energies -1203.873045 Eh
Sum of electronic and thermal Energies -1203.848385 Eh
Sum of electronic and thermal Enthalpies -1203.847441 Eh
Sum of electronic and thermal Free Energies -1203.930841 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4545 2.2762 -0.3209 5.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7472 -139.9379 -135.5984 4.1337 3.4089 -5.5785

JOB |

Energies

Energy Value Units
SCF Done: -1205.55497173 Eh

Energy Value Units
HF -1205.5549717 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3195 2.2149 -0.4206 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3293 -141.1224 -136.5793 4.4421 3.3688 -6.0074

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