GENERAL INFO

Title: tolclofosmethyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398399
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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

JOB |

Energies

Energy Value Units
SCF Done: -2235.55480132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 0.1706 -4.7037 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6598 -114.2645 -131.6094 -0.8113 13.3461 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -2235.55480132 Eh
Zero-point correction 0.191318 Eh
Thermal correction to Energy 0.209652 Eh
Thermal correction to Enthalpy 0.210596 Eh
Thermal correction to Gibbs Free Energy 0.143446 Eh
Sum of electronic and zero-point Energies -2235.363483 Eh
Sum of electronic and thermal Energies -2235.345150 Eh
Sum of electronic and thermal Enthalpies -2235.344205 Eh
Sum of electronic and thermal Free Energies -2235.411355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 0.1706 -4.7037 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6598 -114.2645 -131.6094 -0.8113 13.3461 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -2235.55480132 Eh

Energy Value Units
HF -2235.5548013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 0.1706 -4.7037 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6598 -114.2645 -131.6094 -0.8113 13.3461 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -2235.55480132 Eh

Energy Value Units
HF -2235.5548013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 0.1706 -4.7037 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6598 -114.2645 -131.6094 -0.8113 13.3461 0.0404

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2235.64521751 Eh

Energy Value Units
HF -2235.6452175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 0.0228 -4.7220 5.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3773 -114.2273 -130.7023 -0.4591 13.1528 -0.0937

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