GENERAL INFO

Title: Phosphamidon_E_CONF125_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388016
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

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Energies

Energy Value Units
SCF Done: -1625.35563005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3781 -2.2026 0.9922 5.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824

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Energies

Energy Value Units
SCF Done: -1625.35563005 Eh
Zero-point correction 0.296439 Eh
Thermal correction to Energy 0.319114 Eh
Thermal correction to Enthalpy 0.320059 Eh
Thermal correction to Gibbs Free Energy 0.242946 Eh
Sum of electronic and zero-point Energies -1625.059191 Eh
Sum of electronic and thermal Energies -1625.036516 Eh
Sum of electronic and thermal Enthalpies -1625.035572 Eh
Sum of electronic and thermal Free Energies -1625.112684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3781 -2.2026 0.9922 5.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824

JOB |

Energies

Energy Value Units
SCF Done: -1625.35563005 Eh

Energy Value Units
HF -1625.3556301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3781 -2.2026 0.9922 5.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824

JOB |

Energies

Energy Value Units
SCF Done: -1625.35563005 Eh

Energy Value Units
HF -1625.3556301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3781 -2.2026 0.9922 5.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45675272 Eh

Energy Value Units
HF -1625.4567527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4073 -2.2693 1.0668 5.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9438 -110.1928 -127.1171 8.3963 -24.4017 5.0720

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