GENERAL INFO

Title: Phosphamidon_Z_CONF138_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387996
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: -1625.35198757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 5.4540 -7.2087 9.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3005 -122.1410 -120.0931 25.0087 9.3720 -0.6692

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Energies

Energy Value Units
SCF Done: -1625.35198757 Eh
Zero-point correction 0.296408 Eh
Thermal correction to Energy 0.319037 Eh
Thermal correction to Enthalpy 0.319981 Eh
Thermal correction to Gibbs Free Energy 0.243023 Eh
Sum of electronic and zero-point Energies -1625.055580 Eh
Sum of electronic and thermal Energies -1625.032950 Eh
Sum of electronic and thermal Enthalpies -1625.032006 Eh
Sum of electronic and thermal Free Energies -1625.108965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 5.4540 -7.2087 9.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3005 -122.1410 -120.0931 25.0087 9.3720 -0.6692

JOB |

Energies

Energy Value Units
SCF Done: -1625.35198757 Eh

Energy Value Units
HF -1625.3519876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 5.4540 -7.2087 9.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3005 -122.1410 -120.0930 25.0087 9.3720 -0.6692

JOB |

Energies

Energy Value Units
SCF Done: -1625.35198757 Eh

Energy Value Units
HF -1625.3519876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 5.4540 -7.2087 9.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3005 -122.1410 -120.0930 25.0087 9.3720 -0.6692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.45288460 Eh

Energy Value Units
HF -1625.4528846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1888 5.2623 -7.0888 9.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1830 -121.7724 -119.6667 25.2280 9.0493 -0.8591

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