GENERAL INFO

Title: /122 122_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476656
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23BO7P
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: -1438.84310784 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -4.4354 -0.8989 4.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2731 -136.4940 -139.7196 -0.7018 4.8070 -6.6942

JOB |

Energies

Energy Value Units
SCF Done: -1438.84310784 Eh
Zero-point correction 0.366199 Eh
Thermal correction to Energy 0.393622 Eh
Thermal correction to Enthalpy 0.394567 Eh
Thermal correction to Gibbs Free Energy 0.304290 Eh
Sum of electronic and zero-point Energies -1438.476909 Eh
Sum of electronic and thermal Energies -1438.449485 Eh
Sum of electronic and thermal Enthalpies -1438.448541 Eh
Sum of electronic and thermal Free Energies -1438.538818 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -4.4354 -0.8989 4.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2731 -136.4939 -139.7196 -0.7018 4.8070 -6.6942

JOB |

Energies

Energy Value Units
SCF Done: -1440.22015190 Eh

Energy Value Units
HF -1440.2201519 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1934 -4.4270 -1.0514 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9363 -138.1235 -140.3610 -0.9998 4.9734 -6.6473

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