GENERAL INFO

Title: /131 131_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476854
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H23BO2P
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -910.827798365 Eh
Zero-point correction 0.318451 Eh
Thermal correction to Energy 0.338294 Eh
Thermal correction to Enthalpy 0.339239 Eh
Thermal correction to Gibbs Free Energy 0.269529 Eh
Sum of electronic and zero-point Energies -910.509348 Eh
Sum of electronic and thermal Energies -910.489504 Eh
Sum of electronic and thermal Enthalpies -910.488560 Eh
Sum of electronic and thermal Free Energies -910.558269 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3297 -0.8897 -1.6044 2.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1663 -90.5746 -107.5286 -4.2125 10.8501 -0.3764

JOB |

Energies

Energy Value Units
SCF Done: -910.827798365 Eh
Zero-point correction 0.318451 Eh
Thermal correction to Energy 0.338294 Eh
Thermal correction to Enthalpy 0.339239 Eh
Thermal correction to Gibbs Free Energy 0.269529 Eh
Sum of electronic and zero-point Energies -910.509348 Eh
Sum of electronic and thermal Energies -910.489504 Eh
Sum of electronic and thermal Enthalpies -910.488560 Eh
Sum of electronic and thermal Free Energies -910.558269 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3297 -0.8897 -1.6044 2.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1663 -90.5746 -107.5286 -4.2125 10.8501 -0.3764

JOB |

Energies

Energy Value Units
SCF Done: -911.584276851 Eh

Energy Value Units
HF -911.5842769 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4268 -0.7610 -1.4920 2.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9368 -91.2810 -107.6216 -3.9576 11.4928 -0.5831

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