GENERAL INFO

Title: bialaphos_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357825
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: -1389.95406451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 -2.2791 -1.7932 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5748 -142.6263 -131.7149 1.1043 2.8332 4.1515

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Energies

Energy Value Units
SCF Done: -1389.95406451 Eh
Zero-point correction 0.352033 Eh
Thermal correction to Energy 0.376023 Eh
Thermal correction to Enthalpy 0.376967 Eh
Thermal correction to Gibbs Free Energy 0.297759 Eh
Sum of electronic and zero-point Energies -1389.602032 Eh
Sum of electronic and thermal Energies -1389.578042 Eh
Sum of electronic and thermal Enthalpies -1389.577098 Eh
Sum of electronic and thermal Free Energies -1389.656305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 -2.2791 -1.7932 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5748 -142.6263 -131.7149 1.1043 2.8332 4.1515

JOB |

Energies

Energy Value Units
SCF Done: -1389.95406451 Eh

Energy Value Units
HF -1389.9540645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 -2.2791 -1.7932 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5748 -142.6263 -131.7149 1.1043 2.8332 4.1515

JOB |

Energies

Energy Value Units
SCF Done: -1389.95406451 Eh

Energy Value Units
HF -1389.9540645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 -2.2791 -1.7932 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5748 -142.6263 -131.7149 1.1043 2.8332 4.1515

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.04591509 Eh

Energy Value Units
HF -1390.0459151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4144 -2.4041 -1.8164 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6850 -141.6046 -130.8148 0.8849 2.2658 4.3525

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