GENERAL INFO

Title: /120 120_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476613
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H27BO2P
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: -1598.42259201 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0805 -0.5870 2.3783 3.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2483 -187.6025 -185.0997 -16.9653 -4.5588 -0.4134

JOB |

Energies

Energy Value Units
SCF Done: -1598.42259201 Eh
Zero-point correction 0.479521 Eh
Thermal correction to Energy 0.508743 Eh
Thermal correction to Enthalpy 0.509687 Eh
Thermal correction to Gibbs Free Energy 0.415903 Eh
Sum of electronic and zero-point Energies -1597.943071 Eh
Sum of electronic and thermal Energies -1597.913849 Eh
Sum of electronic and thermal Enthalpies -1597.912905 Eh
Sum of electronic and thermal Free Energies -1598.006689 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0805 -0.5870 2.3783 3.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2482 -187.6025 -185.0997 -16.9652 -4.5588 -0.4135

JOB |

Energies

Energy Value Units
SCF Done: -1599.88960731 Eh

Energy Value Units
HF -1599.8896073 Eh

Spin

S^2

S**2 before annihilation = 0.7774

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1411 1.7995 1.4949 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7556 -200.3800 -185.9370 -7.2756 -1.4246 4.2691

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