GENERAL INFO

Title: bialaphos_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357822
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1389.96307692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7343 -5.6896 3.5720 6.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8554 -138.3784 -135.3263 -7.6915 -4.1021 17.3486

JOB |

Energies

Energy Value Units
SCF Done: -1389.96307692 Eh
Zero-point correction 0.352463 Eh
Thermal correction to Energy 0.376375 Eh
Thermal correction to Enthalpy 0.377319 Eh
Thermal correction to Gibbs Free Energy 0.298349 Eh
Sum of electronic and zero-point Energies -1389.610614 Eh
Sum of electronic and thermal Energies -1389.586702 Eh
Sum of electronic and thermal Enthalpies -1389.585758 Eh
Sum of electronic and thermal Free Energies -1389.664728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7343 -5.6896 3.5720 6.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8555 -138.3785 -135.3263 -7.6915 -4.1021 17.3486

JOB |

Energies

Energy Value Units
SCF Done: -1389.96307692 Eh

Energy Value Units
HF -1389.9630769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7343 -5.6896 3.5720 6.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8555 -138.3785 -135.3263 -7.6915 -4.1021 17.3486

JOB |

Energies

Energy Value Units
SCF Done: -1389.96307692 Eh

Energy Value Units
HF -1389.9630769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7343 -5.6896 3.5720 6.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8555 -138.3785 -135.3263 -7.6915 -4.1021 17.3486

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.05309343 Eh

Energy Value Units
HF -1390.0530934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6344 -5.7548 3.6643 6.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7972 -137.3462 -134.6405 -7.5769 -4.2185 17.1741

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