GENERAL INFO

Title: Dicrotophos_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388568
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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: -1087.07141307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 5.3027 6.2533 8.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6504 -86.0196 -99.9789 18.1119 -11.7028 -3.4585

JOB |

Energies

Energy Value Units
SCF Done: -1087.07141307 Eh
Zero-point correction 0.248628 Eh
Thermal correction to Energy 0.267759 Eh
Thermal correction to Enthalpy 0.268703 Eh
Thermal correction to Gibbs Free Energy 0.199018 Eh
Sum of electronic and zero-point Energies -1086.822785 Eh
Sum of electronic and thermal Energies -1086.803654 Eh
Sum of electronic and thermal Enthalpies -1086.802710 Eh
Sum of electronic and thermal Free Energies -1086.872395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 5.3027 6.2533 8.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6504 -86.0196 -99.9789 18.1119 -11.7028 -3.4585

JOB |

Energies

Energy Value Units
SCF Done: -1087.07141307 Eh

Energy Value Units
HF -1087.0714131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 5.3027 6.2533 8.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6504 -86.0196 -99.9789 18.1119 -11.7028 -3.4585

JOB |

Energies

Energy Value Units
SCF Done: -1087.07141307 Eh

Energy Value Units
HF -1087.0714131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 5.3027 6.2533 8.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6504 -86.0196 -99.9789 18.1119 -11.7028 -3.4585

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.16324813 Eh

Energy Value Units
HF -1087.1632481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0520 5.2216 6.0842 8.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9637 -85.9330 -99.0939 17.9805 -11.5007 -3.2597

Report data Creative Commons License
This HTML file Creative Commons License