GENERAL INFO

Title: Profenofos_CONF785_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387940
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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: -4428.16108872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 2.3663 0.7747 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7629 -141.3775 -142.7800 -0.0390 1.9126 5.3730

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Energies

Energy Value Units
SCF Done: -4428.16108872 Eh
Zero-point correction 0.247366 Eh
Thermal correction to Energy 0.268371 Eh
Thermal correction to Enthalpy 0.269315 Eh
Thermal correction to Gibbs Free Energy 0.193059 Eh
Sum of electronic and zero-point Energies -4427.913722 Eh
Sum of electronic and thermal Energies -4427.892718 Eh
Sum of electronic and thermal Enthalpies -4427.891773 Eh
Sum of electronic and thermal Free Energies -4427.968030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 2.3663 0.7747 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7629 -141.3775 -142.7800 -0.0390 1.9126 5.3730

JOB |

Energies

Energy Value Units
SCF Done: -4428.16108872 Eh

Energy Value Units
HF -4428.1610887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 2.3663 0.7747 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7629 -141.3775 -142.7800 -0.0390 1.9126 5.3730

JOB |

Energies

Energy Value Units
SCF Done: -4428.16108872 Eh

Energy Value Units
HF -4428.1610887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 2.3663 0.7747 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7629 -141.3775 -142.7800 -0.0390 1.9126 5.3730

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4428.25573859 Eh

Energy Value Units
HF -4428.2557386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 2.0905 0.8135 2.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2632 -140.1986 -142.1780 -0.6004 2.1237 5.4440

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