GENERAL INFO

Title: /121 121_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476627
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H27BO7P
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: -1669.67124026 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5842 1.6062 0.7897 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5680 -167.8854 -173.1177 10.5971 -8.2928 -6.8969

JOB |

Energies

Energy Value Units
SCF Done: -1669.67124026 Eh
Zero-point correction 0.449975 Eh
Thermal correction to Energy 0.481878 Eh
Thermal correction to Enthalpy 0.482822 Eh
Thermal correction to Gibbs Free Energy 0.383183 Eh
Sum of electronic and zero-point Energies -1669.221265 Eh
Sum of electronic and thermal Energies -1669.189362 Eh
Sum of electronic and thermal Enthalpies -1669.188418 Eh
Sum of electronic and thermal Free Energies -1669.288057 Eh

Spin

S^2

S**2 before annihilation = 0.7608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5842 1.6062 0.7897 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5679 -167.8855 -173.1177 10.5971 -8.2928 -6.8969

JOB |

Energies

Energy Value Units
SCF Done: -1671.28654625 Eh

Energy Value Units
HF -1671.2865463 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5045 1.6489 0.9015 3.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7112 -169.4670 -174.6613 10.6701 -8.7781 -6.6320

Report data Creative Commons License
This HTML file Creative Commons License