GENERAL INFO

Title: /130 130_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476827
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BO2P
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: -793.001877160 Eh
Zero-point correction 0.230715 Eh
Thermal correction to Energy 0.246992 Eh
Thermal correction to Enthalpy 0.247936 Eh
Thermal correction to Gibbs Free Energy 0.184984 Eh
Sum of electronic and zero-point Energies -792.771162 Eh
Sum of electronic and thermal Energies -792.754885 Eh
Sum of electronic and thermal Enthalpies -792.753941 Eh
Sum of electronic and thermal Free Energies -792.816893 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8043 -1.5621 -1.1482 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3126 -72.2762 -86.9382 -0.1749 11.9000 -4.3279

JOB |

Energies

Energy Value Units
SCF Done: -793.001877160 Eh
Zero-point correction 0.230715 Eh
Thermal correction to Energy 0.246992 Eh
Thermal correction to Enthalpy 0.247936 Eh
Thermal correction to Gibbs Free Energy 0.184984 Eh
Sum of electronic and zero-point Energies -792.771162 Eh
Sum of electronic and thermal Energies -792.754885 Eh
Sum of electronic and thermal Enthalpies -792.753941 Eh
Sum of electronic and thermal Free Energies -792.816893 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8043 -1.5621 -1.1482 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3126 -72.2762 -86.9382 -0.1749 11.9000 -4.3279

JOB |

Energies

Energy Value Units
SCF Done: -793.635473664 Eh

Energy Value Units
HF -793.6354737 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8736 -1.2938 -1.1719 3.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2374 -72.3822 -86.9228 -0.3701 12.6004 -3.8795

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