GENERAL INFO

Title: Phosphamidon_E_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388014
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: -1625.35523310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 5.3813 -3.8262 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069

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Energies

Energy Value Units
SCF Done: -1625.35523310 Eh
Zero-point correction 0.296457 Eh
Thermal correction to Energy 0.319072 Eh
Thermal correction to Enthalpy 0.320016 Eh
Thermal correction to Gibbs Free Energy 0.243550 Eh
Sum of electronic and zero-point Energies -1625.058776 Eh
Sum of electronic and thermal Energies -1625.036161 Eh
Sum of electronic and thermal Enthalpies -1625.035217 Eh
Sum of electronic and thermal Free Energies -1625.111683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 5.3813 -3.8262 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069

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Energies

Energy Value Units
SCF Done: -1625.35523310 Eh

Energy Value Units
HF -1625.3552331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 5.3813 -3.8262 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069

JOB |

Energies

Energy Value Units
SCF Done: -1625.35523310 Eh

Energy Value Units
HF -1625.3552331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 5.3813 -3.8262 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45619794 Eh

Energy Value Units
HF -1625.4561979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4616 5.4927 -3.9261 7.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8549 -109.9051 -121.0846 3.3408 12.1978 -2.0120

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