GENERAL INFO

Title: Phosphamidon_E_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388008
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1625.35283713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2609 -6.9139 4.6441 8.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3470 -105.8908 -129.3942 -10.5199 -14.3526 -6.6650

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Energies

Energy Value Units
SCF Done: -1625.35283713 Eh
Zero-point correction 0.296713 Eh
Thermal correction to Energy 0.319097 Eh
Thermal correction to Enthalpy 0.320041 Eh
Thermal correction to Gibbs Free Energy 0.245088 Eh
Sum of electronic and zero-point Energies -1625.056124 Eh
Sum of electronic and thermal Energies -1625.033740 Eh
Sum of electronic and thermal Enthalpies -1625.032796 Eh
Sum of electronic and thermal Free Energies -1625.107749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2609 -6.9139 4.6441 8.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3470 -105.8908 -129.3942 -10.5199 -14.3526 -6.6650

JOB |

Energies

Energy Value Units
SCF Done: -1625.35283713 Eh

Energy Value Units
HF -1625.3528371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2609 -6.9139 4.6441 8.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3470 -105.8908 -129.3942 -10.5199 -14.3526 -6.6650

JOB |

Energies

Energy Value Units
SCF Done: -1625.35283713 Eh

Energy Value Units
HF -1625.3528371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2609 -6.9139 4.6441 8.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3470 -105.8908 -129.3942 -10.5199 -14.3526 -6.6650

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45347623 Eh

Energy Value Units
HF -1625.4534762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1799 -6.8261 4.4598 8.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2869 -105.8335 -128.8134 -10.1047 -14.5454 -6.7343

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