GENERAL INFO

Title: Phosphamidon_Z_CONF135_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388002
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1625.35537814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8423 4.7213 -6.3395 8.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4426 -122.9846 -120.2692 23.8151 10.0173 -1.6863

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Energies

Energy Value Units
SCF Done: -1625.35537814 Eh
Zero-point correction 0.296514 Eh
Thermal correction to Energy 0.319115 Eh
Thermal correction to Enthalpy 0.320059 Eh
Thermal correction to Gibbs Free Energy 0.243271 Eh
Sum of electronic and zero-point Energies -1625.058864 Eh
Sum of electronic and thermal Energies -1625.036264 Eh
Sum of electronic and thermal Enthalpies -1625.035319 Eh
Sum of electronic and thermal Free Energies -1625.112107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8423 4.7213 -6.3395 8.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4426 -122.9846 -120.2692 23.8152 10.0174 -1.6863

JOB |

Energies

Energy Value Units
SCF Done: -1625.35537814 Eh

Energy Value Units
HF -1625.3553781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8423 4.7213 -6.3395 8.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4426 -122.9846 -120.2692 23.8152 10.0173 -1.6863

JOB |

Energies

Energy Value Units
SCF Done: -1625.35537814 Eh

Energy Value Units
HF -1625.3553781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8423 4.7213 -6.3395 8.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4426 -122.9846 -120.2692 23.8152 10.0173 -1.6863

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45702854 Eh

Energy Value Units
HF -1625.4570285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 4.5360 -6.2122 7.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3329 -122.5665 -119.8597 23.9515 9.6701 -1.8363

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