GENERAL INFO

Title: Phosphamidon_Z_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387994
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: -1625.35198751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3022 5.4521 -7.2040 9.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2776 -122.1562 -120.0865 -25.0231 -9.3798 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -1625.35198751 Eh
Zero-point correction 0.296401 Eh
Thermal correction to Energy 0.319034 Eh
Thermal correction to Enthalpy 0.319978 Eh
Thermal correction to Gibbs Free Energy 0.242993 Eh
Sum of electronic and zero-point Energies -1625.055586 Eh
Sum of electronic and thermal Energies -1625.032954 Eh
Sum of electronic and thermal Enthalpies -1625.032009 Eh
Sum of electronic and thermal Free Energies -1625.108995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3022 5.4520 -7.2040 9.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2776 -122.1562 -120.0865 -25.0231 -9.3798 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -1625.35198751 Eh

Energy Value Units
HF -1625.3519875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3022 5.4521 -7.2040 9.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2776 -122.1562 -120.0865 -25.0231 -9.3798 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -1625.35198751 Eh

Energy Value Units
HF -1625.3519875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3022 5.4521 -7.2040 9.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2776 -122.1562 -120.0865 -25.0231 -9.3798 -0.6819

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.45288382 Eh

Energy Value Units
HF -1625.4528838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1846 5.2604 -7.0842 9.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1602 -121.7873 -119.6602 -25.2419 -9.0568 -0.8715

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