GENERAL INFO

Title: Dicrotophos_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388569
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: -1087.07193017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -1.7543 1.7761 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3910 -89.7631 -103.4584 -20.4251 -17.5775 -11.5844

JOB |

Energies

Energy Value Units
SCF Done: -1087.07193017 Eh
Zero-point correction 0.248368 Eh
Thermal correction to Energy 0.267627 Eh
Thermal correction to Enthalpy 0.268571 Eh
Thermal correction to Gibbs Free Energy 0.198313 Eh
Sum of electronic and zero-point Energies -1086.823562 Eh
Sum of electronic and thermal Energies -1086.804303 Eh
Sum of electronic and thermal Enthalpies -1086.803359 Eh
Sum of electronic and thermal Free Energies -1086.873617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -1.7543 1.7761 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3910 -89.7631 -103.4584 -20.4251 -17.5775 -11.5844

JOB |

Energies

Energy Value Units
SCF Done: -1087.07193017 Eh

Energy Value Units
HF -1087.0719302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -1.7543 1.7761 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3910 -89.7631 -103.4584 -20.4251 -17.5775 -11.5844

JOB |

Energies

Energy Value Units
SCF Done: -1087.07193017 Eh

Energy Value Units
HF -1087.0719302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -1.7543 1.7761 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3910 -89.7631 -103.4584 -20.4251 -17.5775 -11.5844

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.16396394 Eh

Energy Value Units
HF -1087.1639639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2089 -1.6613 1.7317 3.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8112 -89.7814 -102.5239 -20.2644 -17.1731 -11.4216

Report data Creative Commons License
This HTML file Creative Commons License