GENERAL INFO

Title: Monocrotophos_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388159
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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: -1047.75542345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 7.2155 -2.6243 7.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300

JOB |

Energies

Energy Value Units
SCF Done: -1047.75542345 Eh
Zero-point correction 0.220247 Eh
Thermal correction to Energy 0.238315 Eh
Thermal correction to Enthalpy 0.239260 Eh
Thermal correction to Gibbs Free Energy 0.170479 Eh
Sum of electronic and zero-point Energies -1047.535176 Eh
Sum of electronic and thermal Energies -1047.517108 Eh
Sum of electronic and thermal Enthalpies -1047.516164 Eh
Sum of electronic and thermal Free Energies -1047.584945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 7.2155 -2.6243 7.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300

JOB |

Energies

Energy Value Units
SCF Done: -1047.75542345 Eh

Energy Value Units
HF -1047.7554235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 7.2155 -2.6243 7.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300

JOB |

Energies

Energy Value Units
SCF Done: -1047.75542345 Eh

Energy Value Units
HF -1047.7554235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 7.2155 -2.6243 7.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.84503066 Eh

Energy Value Units
HF -1047.8450307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6692 7.0643 -2.9160 7.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3482 -81.5414 -96.3510 9.4109 -1.9645 2.6245

Report data Creative Commons License
This HTML file Creative Commons License