GENERAL INFO

Title: /66 66_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475400
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H22BN2O4
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: -942.839933206 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4055 -1.0633 -1.4229 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0398 -112.6125 -124.2783 -8.9033 -7.9757 -4.5884

JOB |

Energies

Energy Value Units
SCF Done: -942.839933206 Eh
Zero-point correction 0.347952 Eh
Thermal correction to Energy 0.370116 Eh
Thermal correction to Enthalpy 0.371060 Eh
Thermal correction to Gibbs Free Energy 0.294388 Eh
Sum of electronic and zero-point Energies -942.491981 Eh
Sum of electronic and thermal Energies -942.469817 Eh
Sum of electronic and thermal Enthalpies -942.468873 Eh
Sum of electronic and thermal Free Energies -942.545546 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4055 -1.0633 -1.4229 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0398 -112.6125 -124.2783 -8.9033 -7.9757 -4.5884

JOB |

Energies

Energy Value Units
SCF Done: -943.881859198 Eh

Energy Value Units
HF -943.8818592 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4106 -1.0283 -1.3448 3.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1333 -114.3481 -125.4451 -9.2620 -7.8875 -4.3661

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