GENERAL INFO

Title: bialaphos_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357820
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: -1389.96269051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 2.2154 -7.8268 9.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7963 -146.8664 -149.9465 7.3382 16.0317 -9.3173

JOB |

Energies

Energy Value Units
SCF Done: -1389.96269051 Eh
Zero-point correction 0.351848 Eh
Thermal correction to Energy 0.375589 Eh
Thermal correction to Enthalpy 0.376533 Eh
Thermal correction to Gibbs Free Energy 0.299362 Eh
Sum of electronic and zero-point Energies -1389.610843 Eh
Sum of electronic and thermal Energies -1389.587102 Eh
Sum of electronic and thermal Enthalpies -1389.586158 Eh
Sum of electronic and thermal Free Energies -1389.663329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 2.2154 -7.8268 9.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7963 -146.8664 -149.9466 7.3382 16.0317 -9.3173

JOB |

Energies

Energy Value Units
SCF Done: -1389.96269051 Eh

Energy Value Units
HF -1389.9626905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 2.2154 -7.8268 9.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7963 -146.8664 -149.9466 7.3382 16.0317 -9.3173

JOB |

Energies

Energy Value Units
SCF Done: -1389.96269051 Eh

Energy Value Units
HF -1389.9626905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 2.2154 -7.8268 9.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7963 -146.8664 -149.9466 7.3382 16.0317 -9.3173

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.05299726 Eh

Energy Value Units
HF -1390.0529973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4165 2.0897 -7.8339 9.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8706 -146.0379 -148.6643 7.0032 16.0035 -9.3560

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