GENERAL INFO

Title: Monocrotophos_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388158
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: -1047.75643753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5373 5.0264 -1.9496 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071

JOB |

Energies

Energy Value Units
SCF Done: -1047.75643753 Eh
Zero-point correction 0.220055 Eh
Thermal correction to Energy 0.238168 Eh
Thermal correction to Enthalpy 0.239113 Eh
Thermal correction to Gibbs Free Energy 0.170608 Eh
Sum of electronic and zero-point Energies -1047.536382 Eh
Sum of electronic and thermal Energies -1047.518269 Eh
Sum of electronic and thermal Enthalpies -1047.517325 Eh
Sum of electronic and thermal Free Energies -1047.585829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5373 5.0264 -1.9496 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071

JOB |

Energies

Energy Value Units
SCF Done: -1047.75643753 Eh

Energy Value Units
HF -1047.7564375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5373 5.0264 -1.9496 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071

JOB |

Energies

Energy Value Units
SCF Done: -1047.75643753 Eh

Energy Value Units
HF -1047.7564375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5373 5.0264 -1.9496 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.84602184 Eh

Energy Value Units
HF -1047.8460218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5671 4.9478 -2.2091 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2557 -75.7928 -100.3075 20.5741 -0.0409 -0.3162

Report data Creative Commons License
This HTML file Creative Commons License