GENERAL INFO

Title: Profenofos_CONF198_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387936
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -4428.15141970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 1.4095 -3.5501 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7909 -136.0273 -147.3025 4.4433 -13.9247 6.3994

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Energies

Energy Value Units
SCF Done: -4428.15141970 Eh
Zero-point correction 0.247273 Eh
Thermal correction to Energy 0.268031 Eh
Thermal correction to Enthalpy 0.268975 Eh
Thermal correction to Gibbs Free Energy 0.193905 Eh
Sum of electronic and zero-point Energies -4427.904146 Eh
Sum of electronic and thermal Energies -4427.883389 Eh
Sum of electronic and thermal Enthalpies -4427.882445 Eh
Sum of electronic and thermal Free Energies -4427.957514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 1.4095 -3.5501 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7909 -136.0273 -147.3025 4.4433 -13.9247 6.3994

JOB |

Energies

Energy Value Units
SCF Done: -4428.15141970 Eh

Energy Value Units
HF -4428.1514197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 1.4095 -3.5501 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7909 -136.0273 -147.3025 4.4433 -13.9247 6.3994

JOB |

Energies

Energy Value Units
SCF Done: -4428.15141970 Eh

Energy Value Units
HF -4428.1514197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 1.4095 -3.5501 4.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7909 -136.0273 -147.3025 4.4433 -13.9247 6.3994

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4428.24513004 Eh

Energy Value Units
HF -4428.24513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8551 1.5205 -3.3959 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7978 -135.3208 -146.4099 4.2752 -13.5000 6.6267

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