GENERAL INFO

Title: Phosphamidon_Z_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388000
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: -1625.35395515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4225 -3.9300 -3.5370 5.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -111.1311 -131.1722 -8.3285 -10.8697 -8.5045

JOB |

Energies

Energy Value Units
SCF Done: -1625.35395515 Eh
Zero-point correction 0.296428 Eh
Thermal correction to Energy 0.319095 Eh
Thermal correction to Enthalpy 0.320040 Eh
Thermal correction to Gibbs Free Energy 0.242876 Eh
Sum of electronic and zero-point Energies -1625.057527 Eh
Sum of electronic and thermal Energies -1625.034860 Eh
Sum of electronic and thermal Enthalpies -1625.033916 Eh
Sum of electronic and thermal Free Energies -1625.111079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4225 -3.9300 -3.5370 5.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -111.1311 -131.1722 -8.3285 -10.8697 -8.5045

JOB |

Energies

Energy Value Units
SCF Done: -1625.35395515 Eh

Energy Value Units
HF -1625.3539551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4225 -3.9300 -3.5370 5.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -111.1311 -131.1722 -8.3285 -10.8697 -8.5045

JOB |

Energies

Energy Value Units
SCF Done: -1625.35395515 Eh

Energy Value Units
HF -1625.3539551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4225 -3.9300 -3.5370 5.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -111.1311 -131.1722 -8.3285 -10.8697 -8.5045

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.45588883 Eh

Energy Value Units
HF -1625.4558888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5309 -3.8595 -3.2332 5.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8626 -111.0308 -130.2766 -8.5508 -11.5787 -8.2694

Report data Creative Commons License
This HTML file Creative Commons License