GENERAL INFO

Title: /83 83_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475794
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O6
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: -976.612810002 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 0.8596 -2.3067 5.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9646 -99.3443 -112.7439 0.3377 5.2197 3.9932

JOB |

Energies

Energy Value Units
SCF Done: -976.612810002 Eh
Zero-point correction 0.295999 Eh
Thermal correction to Energy 0.317264 Eh
Thermal correction to Enthalpy 0.318208 Eh
Thermal correction to Gibbs Free Energy 0.243070 Eh
Sum of electronic and zero-point Energies -976.316811 Eh
Sum of electronic and thermal Energies -976.295546 Eh
Sum of electronic and thermal Enthalpies -976.294602 Eh
Sum of electronic and thermal Free Energies -976.369740 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 0.8596 -2.3067 5.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9646 -99.3443 -112.7440 0.3378 5.2197 3.9932

JOB |

Energies

Energy Value Units
SCF Done: -977.709028297 Eh

Energy Value Units
HF -977.7090283 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9085 0.7974 -2.4633 5.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0865 -101.2509 -113.5847 0.6915 5.0914 3.9341

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