GENERAL INFO

Title: Pirimiphos-methyl_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387957
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H20N3O3PS
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: -1561.11415118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8388 -1.3715 5.1861 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2994 -119.3504 -131.5320 -0.2708 14.1671 -1.9524

JOB |

Energies

Energy Value Units
SCF Done: -1561.11415118 Eh
Zero-point correction 0.316233 Eh
Thermal correction to Energy 0.338790 Eh
Thermal correction to Enthalpy 0.339735 Eh
Thermal correction to Gibbs Free Energy 0.262920 Eh
Sum of electronic and zero-point Energies -1560.797918 Eh
Sum of electronic and thermal Energies -1560.775361 Eh
Sum of electronic and thermal Enthalpies -1560.774417 Eh
Sum of electronic and thermal Free Energies -1560.851231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8388 -1.3715 5.1861 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2994 -119.3504 -131.5320 -0.2708 14.1671 -1.9524

JOB |

Energies

Energy Value Units
SCF Done: -1561.11415118 Eh

Energy Value Units
HF -1561.1141512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8388 -1.3715 5.1861 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2994 -119.3504 -131.5320 -0.2708 14.1671 -1.9524

JOB |

Energies

Energy Value Units
SCF Done: -1561.11415118 Eh

Energy Value Units
HF -1561.1141512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8388 -1.3715 5.1861 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2994 -119.3504 -131.5320 -0.2708 14.1671 -1.9524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.21042003 Eh

Energy Value Units
HF -1561.21042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8027 -1.3274 5.1791 5.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4682 -118.5003 -131.1342 0.2009 14.3073 -1.6626

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