GENERAL INFO

Title: Profenofos_CONF732_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387943
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

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Energies

Energy Value Units
SCF Done: -4428.16112226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 2.1364 3.4736 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3473 -146.8717 -138.3615 13.9798 9.0017 -7.8867

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Energies

Energy Value Units
SCF Done: -4428.16112226 Eh
Zero-point correction 0.247404 Eh
Thermal correction to Energy 0.268191 Eh
Thermal correction to Enthalpy 0.269135 Eh
Thermal correction to Gibbs Free Energy 0.194839 Eh
Sum of electronic and zero-point Energies -4427.913719 Eh
Sum of electronic and thermal Energies -4427.892931 Eh
Sum of electronic and thermal Enthalpies -4427.891987 Eh
Sum of electronic and thermal Free Energies -4427.966283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 2.1364 3.4736 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3473 -146.8717 -138.3615 13.9798 9.0017 -7.8867

JOB |

Energies

Energy Value Units
SCF Done: -4428.16112226 Eh

Energy Value Units
HF -4428.1611223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 2.1364 3.4736 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3473 -146.8717 -138.3615 13.9798 9.0017 -7.8867

JOB |

Energies

Energy Value Units
SCF Done: -4428.16112226 Eh

Energy Value Units
HF -4428.1611223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 2.1364 3.4736 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3473 -146.8717 -138.3615 13.9798 9.0017 -7.8867

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4428.25539295 Eh

Energy Value Units
HF -4428.255393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 2.2967 3.3621 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0086 -146.4236 -137.5290 14.1438 8.8477 -7.9456

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