GENERAL INFO

Title: /70 70_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475510
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O4
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: -826.253148951 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8502 1.9024 1.0603 7.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2678 -91.1452 -109.7386 -4.0593 -5.4435 4.8348

JOB |

Energies

Energy Value Units
SCF Done: -826.253148951 Eh
Zero-point correction 0.281115 Eh
Thermal correction to Energy 0.300744 Eh
Thermal correction to Enthalpy 0.301688 Eh
Thermal correction to Gibbs Free Energy 0.230390 Eh
Sum of electronic and zero-point Energies -825.972034 Eh
Sum of electronic and thermal Energies -825.952405 Eh
Sum of electronic and thermal Enthalpies -825.951461 Eh
Sum of electronic and thermal Free Energies -826.022759 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8502 1.9024 1.0603 7.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2678 -91.1452 -109.7386 -4.0593 -5.4435 4.8348

JOB |

Energies

Energy Value Units
SCF Done: -827.173623750 Eh

Energy Value Units
HF -827.1736238 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0245 1.8301 1.0063 7.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1195 -92.6299 -110.4181 -3.6296 -5.7983 5.2347

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