GENERAL INFO

Title: Phosphamidon_Z_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387993
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: -1625.35152420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 11.6454 2.6248 11.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536

JOB |

Energies

Energy Value Units
SCF Done: -1625.35152420 Eh
Zero-point correction 0.296670 Eh
Thermal correction to Energy 0.319195 Eh
Thermal correction to Enthalpy 0.320139 Eh
Thermal correction to Gibbs Free Energy 0.243570 Eh
Sum of electronic and zero-point Energies -1625.054854 Eh
Sum of electronic and thermal Energies -1625.032329 Eh
Sum of electronic and thermal Enthalpies -1625.031385 Eh
Sum of electronic and thermal Free Energies -1625.107954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 11.6454 2.6248 11.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536

JOB |

Energies

Energy Value Units
SCF Done: -1625.35152420 Eh

Energy Value Units
HF -1625.3515242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 11.6454 2.6248 11.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536

JOB |

Energies

Energy Value Units
SCF Done: -1625.35152420 Eh

Energy Value Units
HF -1625.3515242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 11.6454 2.6248 11.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.45248817 Eh

Energy Value Units
HF -1625.4524882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1326 11.5061 2.3856 11.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9335 -127.8111 -118.4885 -3.0048 17.9249 -1.0248

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