GENERAL INFO

Title: bialaphos_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357827
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: -1389.95754223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 -5.7274 3.0155 6.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5369 -140.9158 -134.3195 -5.8918 -5.1935 16.7725

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Energies

Energy Value Units
SCF Done: -1389.95754223 Eh
Zero-point correction 0.352635 Eh
Thermal correction to Energy 0.376611 Eh
Thermal correction to Enthalpy 0.377555 Eh
Thermal correction to Gibbs Free Energy 0.298411 Eh
Sum of electronic and zero-point Energies -1389.604907 Eh
Sum of electronic and thermal Energies -1389.580932 Eh
Sum of electronic and thermal Enthalpies -1389.579987 Eh
Sum of electronic and thermal Free Energies -1389.659131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 -5.7274 3.0155 6.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5369 -140.9158 -134.3195 -5.8918 -5.1935 16.7725

JOB |

Energies

Energy Value Units
SCF Done: -1389.95754223 Eh

Energy Value Units
HF -1389.9575422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 -5.7274 3.0155 6.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5369 -140.9158 -134.3196 -5.8918 -5.1935 16.7725

JOB |

Energies

Energy Value Units
SCF Done: -1389.95754223 Eh

Energy Value Units
HF -1389.9575422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 -5.7274 3.0155 6.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5369 -140.9158 -134.3196 -5.8918 -5.1935 16.7725

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.04851977 Eh

Energy Value Units
HF -1390.0485198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 -5.8004 3.0985 6.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6146 -139.8558 -133.6371 -5.7465 -5.2887 16.5184

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