GENERAL INFO

Title: Phosphamidon_E_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388009
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: -1625.35153056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 5.8523 -4.4823 8.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0487 -108.8023 -121.9733 3.2943 13.5791 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1625.35153056 Eh
Zero-point correction 0.296613 Eh
Thermal correction to Energy 0.319108 Eh
Thermal correction to Enthalpy 0.320052 Eh
Thermal correction to Gibbs Free Energy 0.243987 Eh
Sum of electronic and zero-point Energies -1625.054917 Eh
Sum of electronic and thermal Energies -1625.032423 Eh
Sum of electronic and thermal Enthalpies -1625.031479 Eh
Sum of electronic and thermal Free Energies -1625.107543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 5.8523 -4.4823 8.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0487 -108.8024 -121.9734 3.2943 13.5791 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1625.35153056 Eh

Energy Value Units
HF -1625.3515306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 5.8523 -4.4823 8.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0487 -108.8023 -121.9733 3.2943 13.5791 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1625.35153056 Eh

Energy Value Units
HF -1625.3515306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 5.8523 -4.4823 8.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0487 -108.8023 -121.9733 3.2943 13.5791 -2.5094

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.45189844 Eh

Energy Value Units
HF -1625.4518984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6701 5.9809 -4.5972 8.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0029 -108.6126 -121.3628 3.4436 13.1044 -2.3797

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