GENERAL INFO

Title: Phosphamidon_E_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388011
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

JOB |

Energies

Energy Value Units
SCF Done: -1625.35176625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0612 -2.7146 1.5720 5.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8865 -108.8429 -127.8323 8.2907 -26.0023 5.5316

JOB |

Energies

Energy Value Units
SCF Done: -1625.35176625 Eh
Zero-point correction 0.296177 Eh
Thermal correction to Energy 0.318026 Eh
Thermal correction to Enthalpy 0.318970 Eh
Thermal correction to Gibbs Free Energy 0.244587 Eh
Sum of electronic and zero-point Energies -1625.055589 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 -1625.107179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0612 -2.7146 1.5720 5.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8865 -108.8429 -127.8323 8.2907 -26.0023 5.5316

JOB |

Energies

Energy Value Units
SCF Done: -1625.35176625 Eh

Energy Value Units
HF -1625.3517662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0612 -2.7146 1.5720 5.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8865 -108.8429 -127.8323 8.2907 -26.0023 5.5316

JOB |

Energies

Energy Value Units
SCF Done: -1625.35176625 Eh

Energy Value Units
HF -1625.3517662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0612 -2.7146 1.5720 5.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8865 -108.8429 -127.8323 8.2907 -26.0023 5.5316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.45224902 Eh

Energy Value Units
HF -1625.452249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0835 -2.7772 1.6613 6.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7653 -108.5211 -127.0429 8.0578 -25.5343 5.2394

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