GENERAL INFO

Title: tolclofosmethyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398405
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2235.56385300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 -0.1654 -4.2579 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7116 -114.8018 -131.3955 0.8359 13.3204 -0.1224

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Energies

Energy Value Units
SCF Done: -2235.56385300 Eh
Zero-point correction 0.191178 Eh
Thermal correction to Energy 0.209677 Eh
Thermal correction to Enthalpy 0.210621 Eh
Thermal correction to Gibbs Free Energy 0.142214 Eh
Sum of electronic and zero-point Energies -2235.372675 Eh
Sum of electronic and thermal Energies -2235.354176 Eh
Sum of electronic and thermal Enthalpies -2235.353232 Eh
Sum of electronic and thermal Free Energies -2235.421639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 -0.1654 -4.2579 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7116 -114.8018 -131.3955 0.8359 13.3204 -0.1224

JOB |

Energies

Energy Value Units
SCF Done: -2235.56385300 Eh

Energy Value Units
HF -2235.563853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 -0.1654 -4.2579 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7116 -114.8018 -131.3955 0.8359 13.3204 -0.1224

JOB |

Energies

Energy Value Units
SCF Done: -2235.56385300 Eh

Energy Value Units
HF -2235.563853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 -0.1654 -4.2579 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7116 -114.8018 -131.3955 0.8359 13.3204 -0.1224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2235.65469082 Eh

Energy Value Units
HF -2235.6546908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3055 -0.0238 -4.2565 4.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4175 -114.7438 -130.4854 0.4764 13.0724 0.0170

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