GENERAL INFO

Title: /125 125_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476717
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO4
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: -850.722496641 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7032 2.0718 1.5488 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7115 -112.4346 -111.1837 7.8367 5.4761 -0.4882

JOB |

Energies

Energy Value Units
SCF Done: -850.722496641 Eh
Zero-point correction 0.351479 Eh
Thermal correction to Energy 0.370691 Eh
Thermal correction to Enthalpy 0.371636 Eh
Thermal correction to Gibbs Free Energy 0.302159 Eh
Sum of electronic and zero-point Energies -850.371018 Eh
Sum of electronic and thermal Energies -850.351805 Eh
Sum of electronic and thermal Enthalpies -850.350861 Eh
Sum of electronic and thermal Free Energies -850.420337 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7032 2.0718 1.5488 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7115 -112.4346 -111.1837 7.8367 5.4762 -0.4882

JOB |

Energies

Energy Value Units
SCF Done: -851.663475775 Eh

Energy Value Units
HF -851.6634758 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8209 2.0874 1.6526 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8971 -114.1054 -111.7896 8.1009 5.6616 -0.2382

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