GENERAL INFO

Title: bialaphos_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293253
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: -1389.95896276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3944 -2.3881 -2.0819 3.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490

JOB |

Energies

Energy Value Units
SCF Done: -1389.95896276 Eh
Zero-point correction 0.351360 Eh
Thermal correction to Energy 0.375520 Eh
Thermal correction to Enthalpy 0.376464 Eh
Thermal correction to Gibbs Free Energy 0.296480 Eh
Sum of electronic and zero-point Energies -1389.607603 Eh
Sum of electronic and thermal Energies -1389.583443 Eh
Sum of electronic and thermal Enthalpies -1389.582499 Eh
Sum of electronic and thermal Free Energies -1389.662483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3944 -2.3881 -2.0819 3.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490

JOB |

Energies

Energy Value Units
SCF Done: -1389.95896276 Eh

Energy Value Units
HF -1389.9589628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3944 -2.3881 -2.0819 3.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490

JOB |

Energies

Energy Value Units
SCF Done: -1389.95896276 Eh

Energy Value Units
HF -1389.9589628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3944 -2.3881 -2.0819 3.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.04970205 Eh

Energy Value Units
HF -1390.0497021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3890 -2.5041 -2.0996 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0568 -142.1524 -130.5396 1.1007 3.5141 4.4640

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