GENERAL INFO

Title: tolclofosmethyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398408
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

JOB |

Energies

Energy Value Units
SCF Done: -2235.54752736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7304 -0.2284 -2.8741 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3413 -116.4766 -129.7531 -0.8732 -9.6139 -0.6816

JOB |

Energies

Energy Value Units
SCF Done: -2235.54752736 Eh
Zero-point correction 0.191810 Eh
Thermal correction to Energy 0.210115 Eh
Thermal correction to Enthalpy 0.211059 Eh
Thermal correction to Gibbs Free Energy 0.143366 Eh
Sum of electronic and zero-point Energies -2235.355717 Eh
Sum of electronic and thermal Energies -2235.337412 Eh
Sum of electronic and thermal Enthalpies -2235.336468 Eh
Sum of electronic and thermal Free Energies -2235.404161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7304 -0.2284 -2.8741 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3413 -116.4766 -129.7531 -0.8732 -9.6139 -0.6816

JOB |

Energies

Energy Value Units
SCF Done: -2235.54752736 Eh

Energy Value Units
HF -2235.5475274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7304 -0.2284 -2.8741 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3413 -116.4766 -129.7531 -0.8732 -9.6139 -0.6816

JOB |

Energies

Energy Value Units
SCF Done: -2235.54752736 Eh

Energy Value Units
HF -2235.5475274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7304 -0.2284 -2.8741 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3413 -116.4766 -129.7531 -0.8732 -9.6139 -0.6816

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2235.63988011 Eh

Energy Value Units
HF -2235.6398801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5711 -0.1061 -2.8368 3.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0556 -116.3514 -128.7679 -0.5041 -9.3515 -0.5274

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