GENERAL INFO

Title: bialaphos_CONF143_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357823
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: -1389.96021430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7927 -0.5759 -1.3438 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0092 -135.1991 -133.4445 15.7076 6.0457 14.9944

JOB |

Energies

Energy Value Units
SCF Done: -1389.96021430 Eh
Zero-point correction 0.351667 Eh
Thermal correction to Energy 0.375772 Eh
Thermal correction to Enthalpy 0.376716 Eh
Thermal correction to Gibbs Free Energy 0.296709 Eh
Sum of electronic and zero-point Energies -1389.608548 Eh
Sum of electronic and thermal Energies -1389.584442 Eh
Sum of electronic and thermal Enthalpies -1389.583498 Eh
Sum of electronic and thermal Free Energies -1389.663506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7927 -0.5759 -1.3438 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0092 -135.1991 -133.4445 15.7076 6.0457 14.9944

JOB |

Energies

Energy Value Units
SCF Done: -1389.96021430 Eh

Energy Value Units
HF -1389.9602143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7927 -0.5759 -1.3438 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0092 -135.1991 -133.4445 15.7076 6.0457 14.9944

JOB |

Energies

Energy Value Units
SCF Done: -1389.96021430 Eh

Energy Value Units
HF -1389.9602143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7927 -0.5759 -1.3438 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0092 -135.1991 -133.4445 15.7076 6.0457 14.9944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.05090648 Eh

Energy Value Units
HF -1390.0509065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8174 -0.6144 -1.3626 4.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7686 -134.5126 -132.4755 15.5715 5.4392 15.0249

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