GENERAL INFO

Title: /122 122_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476665
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H21BO4P
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: -1136.02134209 Eh

Spin

S^2

S**2 before annihilation = 0.7898

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6035 -1.6705 -2.8668 4.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1426 -118.5143 -109.8268 3.5734 -0.0582 -1.8919

JOB |

Energies

Energy Value Units
SCF Done: -1136.02134209 Eh
Zero-point correction 0.321418 Eh
Thermal correction to Energy 0.343267 Eh
Thermal correction to Enthalpy 0.344211 Eh
Thermal correction to Gibbs Free Energy 0.268805 Eh
Sum of electronic and zero-point Energies -1135.699925 Eh
Sum of electronic and thermal Energies -1135.678075 Eh
Sum of electronic and thermal Enthalpies -1135.677131 Eh
Sum of electronic and thermal Free Energies -1135.752537 Eh

Spin

S^2

S**2 before annihilation = 0.7898

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6035 -1.6704 -2.8668 4.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1425 -118.5143 -109.8268 3.5734 -0.0582 -1.8919

JOB |

Energies

Energy Value Units
SCF Done: -1137.05174061 Eh

Energy Value Units
HF -1137.0517406 Eh

Spin

S^2

S**2 before annihilation = 0.7892

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 0.1524 3.0220 4.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6424 -116.1248 -113.9305 -1.9303 -1.3071 -3.9522

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