GENERAL INFO

Title: Profenofos_CONF785_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387946
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

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6125 0.3680 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2605 -142.1286 -142.8558 -0.5107 0.2605 3.6892

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937583 Eh
Zero-point correction 0.247931 Eh
Thermal correction to Energy 0.268893 Eh
Thermal correction to Enthalpy 0.269837 Eh
Thermal correction to Gibbs Free Energy 0.193553 Eh
Sum of electronic and zero-point Energies -4427.891445 Eh
Sum of electronic and thermal Energies -4427.870483 Eh
Sum of electronic and thermal Enthalpies -4427.869539 Eh
Sum of electronic and thermal Free Energies -4427.945823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6125 0.3680 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2605 -142.1286 -142.8558 -0.5107 0.2605 3.6892

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937583 Eh

Energy Value Units
HF -4428.1393758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6125 0.3680 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2605 -142.1286 -142.8558 -0.5107 0.2605 3.6892

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937583 Eh

Energy Value Units
HF -4428.1393758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6125 0.3680 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2605 -142.1286 -142.8558 -0.5107 0.2605 3.6892

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.23610127 Eh

Energy Value Units
HF -4428.2361013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5522 1.3965 0.3916 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6015 -140.9930 -142.2224 -0.9408 0.4575 3.7154

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