GENERAL INFO

Title: /121 121_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476630
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H25BO5P
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: -1480.08953791 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3363 -4.7840 0.2689 7.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5188 -152.0985 -151.4967 -7.0722 10.7398 4.8785

JOB |

Energies

Energy Value Units
SCF Done: -1480.08953791 Eh
Zero-point correction 0.415911 Eh
Thermal correction to Energy 0.444291 Eh
Thermal correction to Enthalpy 0.445235 Eh
Thermal correction to Gibbs Free Energy 0.354059 Eh
Sum of electronic and zero-point Energies -1479.673627 Eh
Sum of electronic and thermal Energies -1479.645247 Eh
Sum of electronic and thermal Enthalpies -1479.644303 Eh
Sum of electronic and thermal Free Energies -1479.735479 Eh

Spin

S^2

S**2 before annihilation = 0.7848

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3363 -4.7840 0.2689 7.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5187 -152.0985 -151.4967 -7.0721 10.7397 4.8785

JOB |

Energies

Energy Value Units
SCF Done: -1481.48808606 Eh

Energy Value Units
HF -1481.4880861 Eh

Spin

S^2

S**2 before annihilation = 0.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3161 -4.7875 0.3085 7.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4536 -152.9051 -152.9592 -7.6938 11.0943 4.9459

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