GENERAL INFO

Title: /122 122_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476658
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BO5P
Calculation type: Geometry optimization Minimum
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: -1249.27233927 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 -2.3176 -0.6347 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1485 -117.8349 -115.7045 3.8230 -6.7287 1.6585

JOB |

Energies

Energy Value Units
SCF Done: -1249.27233927 Eh
Zero-point correction 0.332731 Eh
Thermal correction to Energy 0.357524 Eh
Thermal correction to Enthalpy 0.358468 Eh
Thermal correction to Gibbs Free Energy 0.273099 Eh
Sum of electronic and zero-point Energies -1248.939608 Eh
Sum of electronic and thermal Energies -1248.914815 Eh
Sum of electronic and thermal Enthalpies -1248.913871 Eh
Sum of electronic and thermal Free Energies -1248.999241 Eh

Spin

S^2

S**2 before annihilation = 0.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 -2.3176 -0.6347 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1485 -117.8349 -115.7045 3.8231 -6.7287 1.6585

JOB |

Energies

Energy Value Units
SCF Done: -1250.43225935 Eh

Energy Value Units
HF -1250.4322593 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4739 -2.0713 -0.7425 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9144 -118.3646 -117.0392 3.8901 -7.2048 1.1959

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