GENERAL INFO

Title: tolclofosmethyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398401
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: -2235.55305829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1772 1.3199 -0.0838 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710

JOB |

Energies

Energy Value Units
SCF Done: -2235.55305829 Eh
Zero-point correction 0.190981 Eh
Thermal correction to Energy 0.209610 Eh
Thermal correction to Enthalpy 0.210554 Eh
Thermal correction to Gibbs Free Energy 0.140942 Eh
Sum of electronic and zero-point Energies -2235.362077 Eh
Sum of electronic and thermal Energies -2235.343448 Eh
Sum of electronic and thermal Enthalpies -2235.342504 Eh
Sum of electronic and thermal Free Energies -2235.412116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1772 1.3199 -0.0838 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710

JOB |

Energies

Energy Value Units
SCF Done: -2235.55305829 Eh

Energy Value Units
HF -2235.5530583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1772 1.3199 -0.0838 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710

JOB |

Energies

Energy Value Units
SCF Done: -2235.55305829 Eh

Energy Value Units
HF -2235.5530583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1772 1.3199 -0.0838 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2235.64340350 Eh

Energy Value Units
HF -2235.6434035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0873 1.1973 -0.4355 1.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4990 -113.9473 -131.7580 0.3470 -4.4665 -2.3933

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