GENERAL INFO

Title: /43 43_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474872
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H21BNO4
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: -925.650775437 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3473 0.6160 0.8790 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4526 -117.2010 -129.5427 -0.2669 11.8057 2.4032

JOB |

Energies

Energy Value Units
SCF Done: -925.650775437 Eh
Zero-point correction 0.339931 Eh
Thermal correction to Energy 0.360518 Eh
Thermal correction to Enthalpy 0.361462 Eh
Thermal correction to Gibbs Free Energy 0.287083 Eh
Sum of electronic and zero-point Energies -925.310844 Eh
Sum of electronic and thermal Energies -925.290258 Eh
Sum of electronic and thermal Enthalpies -925.289313 Eh
Sum of electronic and thermal Free Energies -925.363692 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3473 0.6160 0.8790 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4526 -117.2010 -129.5427 -0.2669 11.8057 2.4032

JOB |

Energies

Energy Value Units
SCF Done: -926.671897802 Eh

Energy Value Units
HF -926.6718978 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3726 0.5553 0.9826 5.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0192 -118.3540 -130.7629 -0.1617 12.2112 1.8501

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