GENERAL INFO

Title: Phosphamidon_Z_CONF138_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388001
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: -1625.35537842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 4.7224 -6.3388 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4490 -122.9823 -120.2723 23.8169 10.0090 -1.6820

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Energies

Energy Value Units
SCF Done: -1625.35537842 Eh
Zero-point correction 0.296513 Eh
Thermal correction to Energy 0.319116 Eh
Thermal correction to Enthalpy 0.320060 Eh
Thermal correction to Gibbs Free Energy 0.243252 Eh
Sum of electronic and zero-point Energies -1625.058866 Eh
Sum of electronic and thermal Energies -1625.036262 Eh
Sum of electronic and thermal Enthalpies -1625.035318 Eh
Sum of electronic and thermal Free Energies -1625.112126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 4.7224 -6.3388 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4490 -122.9823 -120.2723 23.8169 10.0090 -1.6820

JOB |

Energies

Energy Value Units
SCF Done: -1625.35537842 Eh

Energy Value Units
HF -1625.3553784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 4.7224 -6.3388 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4490 -122.9823 -120.2723 23.8169 10.0090 -1.6820

JOB |

Energies

Energy Value Units
SCF Done: -1625.35537842 Eh

Energy Value Units
HF -1625.3553784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 4.7224 -6.3388 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4490 -122.9823 -120.2723 23.8169 10.0090 -1.6820

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45703256 Eh

Energy Value Units
HF -1625.4570326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7372 4.5370 -6.2116 7.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3391 -122.5645 -119.8623 23.9534 9.6618 -1.8322

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