GENERAL INFO

Title: bialaphos_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357828
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H22N3O6P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1389.95463204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5452 -0.4868 -1.2486 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8024 -134.6361 -133.9319 15.0541 3.8797 13.6831

JOB |

Energies

Energy Value Units
SCF Done: -1389.95463204 Eh
Zero-point correction 0.352289 Eh
Thermal correction to Energy 0.376286 Eh
Thermal correction to Enthalpy 0.377231 Eh
Thermal correction to Gibbs Free Energy 0.297916 Eh
Sum of electronic and zero-point Energies -1389.602343 Eh
Sum of electronic and thermal Energies -1389.578346 Eh
Sum of electronic and thermal Enthalpies -1389.577401 Eh
Sum of electronic and thermal Free Energies -1389.656716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5452 -0.4868 -1.2485 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8024 -134.6362 -133.9319 15.0541 3.8797 13.6831

JOB |

Energies

Energy Value Units
SCF Done: -1389.95463204 Eh

Energy Value Units
HF -1389.954632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5452 -0.4868 -1.2486 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8024 -134.6361 -133.9319 15.0541 3.8797 13.6831

JOB |

Energies

Energy Value Units
SCF Done: -1389.95463204 Eh

Energy Value Units
HF -1389.954632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5452 -0.4868 -1.2486 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8024 -134.6362 -133.9319 15.0541 3.8797 13.6831

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1390.04645106 Eh

Energy Value Units
HF -1390.0464511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5601 -0.5437 -1.2760 3.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6241 -133.9673 -132.9703 14.9485 3.2917 13.6967

Report data Creative Commons License
This HTML file Creative Commons License