GENERAL INFO

Title: Phosphamidon_Z_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387999
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: -1625.35488265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 -2.5468 0.0577 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3162 -113.5924 -134.0056 -9.5527 -25.9781 -11.2136

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Energies

Energy Value Units
SCF Done: -1625.35488265 Eh
Zero-point correction 0.296308 Eh
Thermal correction to Energy 0.318996 Eh
Thermal correction to Enthalpy 0.319940 Eh
Thermal correction to Gibbs Free Energy 0.242542 Eh
Sum of electronic and zero-point Energies -1625.058575 Eh
Sum of electronic and thermal Energies -1625.035887 Eh
Sum of electronic and thermal Enthalpies -1625.034943 Eh
Sum of electronic and thermal Free Energies -1625.112340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 -2.5468 0.0577 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3162 -113.5924 -134.0056 -9.5527 -25.9781 -11.2136

JOB |

Energies

Energy Value Units
SCF Done: -1625.35488265 Eh

Energy Value Units
HF -1625.3548826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 -2.5468 0.0577 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3162 -113.5924 -134.0056 -9.5527 -25.9781 -11.2136

JOB |

Energies

Energy Value Units
SCF Done: -1625.35488265 Eh

Energy Value Units
HF -1625.3548826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 -2.5468 0.0577 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3162 -113.5924 -134.0056 -9.5527 -25.9781 -11.2136

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.45671508 Eh

Energy Value Units
HF -1625.4567151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0517 -2.3994 0.0043 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6211 -113.5272 -132.9981 -9.8895 -25.5266 -11.0376

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