GENERAL INFO

Title: /122 122_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476659
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BO5P
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: -1249.26819618 Eh

Spin

S^2

S**2 before annihilation = 0.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9562 -1.5924 -0.9523 4.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8467 -129.7427 -126.0020 7.7455 -3.7262 3.4055

JOB |

Energies

Energy Value Units
SCF Done: -1249.26819618 Eh
Zero-point correction 0.332953 Eh
Thermal correction to Energy 0.356336 Eh
Thermal correction to Enthalpy 0.357280 Eh
Thermal correction to Gibbs Free Energy 0.277942 Eh
Sum of electronic and zero-point Energies -1248.935243 Eh
Sum of electronic and thermal Energies -1248.911860 Eh
Sum of electronic and thermal Enthalpies -1248.910916 Eh
Sum of electronic and thermal Free Energies -1248.990254 Eh

Spin

S^2

S**2 before annihilation = 0.7866

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9562 -1.5924 -0.9523 4.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8467 -129.7427 -126.0020 7.7455 -3.7262 3.4055

JOB |

Energies

Energy Value Units
SCF Done: -1250.42721566 Eh

Energy Value Units
HF -1250.4272157 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1077 1.4176 0.5204 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8125 -129.0619 -126.9220 -8.7061 4.3249 4.1037

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