GENERAL INFO

Title: Pirimiphos-methyl_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387958
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: -1561.11445203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7852 -1.0085 5.1984 5.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123

JOB |

Energies

Energy Value Units
SCF Done: -1561.11445203 Eh
Zero-point correction 0.316143 Eh
Thermal correction to Energy 0.338795 Eh
Thermal correction to Enthalpy 0.339739 Eh
Thermal correction to Gibbs Free Energy 0.262375 Eh
Sum of electronic and zero-point Energies -1560.798309 Eh
Sum of electronic and thermal Energies -1560.775657 Eh
Sum of electronic and thermal Enthalpies -1560.774713 Eh
Sum of electronic and thermal Free Energies -1560.852077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7852 -1.0085 5.1984 5.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123

JOB |

Energies

Energy Value Units
SCF Done: -1561.11445203 Eh

Energy Value Units
HF -1561.114452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7852 -1.0085 5.1984 5.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123

JOB |

Energies

Energy Value Units
SCF Done: -1561.11445203 Eh

Energy Value Units
HF -1561.114452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7852 -1.0085 5.1984 5.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.21083932 Eh

Energy Value Units
HF -1561.2108393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7411 -0.9691 5.1956 5.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3055 -118.6740 -130.1544 -1.6182 -13.6266 -5.0212

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