GENERAL INFO

Title: Phosphamidon_E_CONF106_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388017
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19ClNO5P
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

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Energies

Energy Value Units
SCF Done: -1625.35479760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7514 -2.8800 1.2622 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024

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Energies

Energy Value Units
SCF Done: -1625.35479760 Eh
Zero-point correction 0.296561 Eh
Thermal correction to Energy 0.319072 Eh
Thermal correction to Enthalpy 0.320016 Eh
Thermal correction to Gibbs Free Energy 0.244158 Eh
Sum of electronic and zero-point Energies -1625.058236 Eh
Sum of electronic and thermal Energies -1625.035726 Eh
Sum of electronic and thermal Enthalpies -1625.034781 Eh
Sum of electronic and thermal Free Energies -1625.110639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7514 -2.8800 1.2622 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024

JOB |

Energies

Energy Value Units
SCF Done: -1625.35479760 Eh

Energy Value Units
HF -1625.3547976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7514 -2.8800 1.2622 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024

JOB |

Energies

Energy Value Units
SCF Done: -1625.35479760 Eh

Energy Value Units
HF -1625.3547976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7514 -2.8800 1.2622 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45651692 Eh

Energy Value Units
HF -1625.4565169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 -2.8558 1.1420 4.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4031 -108.8556 -135.4802 -2.4108 16.1459 1.7143

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