GENERAL INFO

Title: Profenofos_CONF780_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387947
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: -4428.13937584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6130 0.3688 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2601 -142.1287 -142.8568 -0.5106 0.2620 3.6900

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937584 Eh
Zero-point correction 0.247932 Eh
Thermal correction to Energy 0.268893 Eh
Thermal correction to Enthalpy 0.269837 Eh
Thermal correction to Gibbs Free Energy 0.193563 Eh
Sum of electronic and zero-point Energies -4427.891444 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 -4427.945812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6130 0.3688 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2601 -142.1287 -142.8568 -0.5106 0.2620 3.6900

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937584 Eh

Energy Value Units
HF -4428.1393758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6130 0.3688 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2601 -142.1287 -142.8568 -0.5106 0.2620 3.6900

JOB |

Energies

Energy Value Units
SCF Done: -4428.13937584 Eh

Energy Value Units
HF -4428.1393758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 1.6130 0.3688 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2601 -142.1287 -142.8568 -0.5106 0.2620 3.6900

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.23610044 Eh

Energy Value Units
HF -4428.2361004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5522 1.3969 0.3924 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6009 -140.9930 -142.2234 -0.9407 0.4591 3.7162

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