GENERAL INFO

Title: Profenofos_CONF564_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387945
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: -4428.13919187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 1.7306 0.1317 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243

JOB |

Energies

Energy Value Units
SCF Done: -4428.13919187 Eh
Zero-point correction 0.248091 Eh
Thermal correction to Energy 0.268931 Eh
Thermal correction to Enthalpy 0.269876 Eh
Thermal correction to Gibbs Free Energy 0.194245 Eh
Sum of electronic and zero-point Energies -4427.891101 Eh
Sum of electronic and thermal Energies -4427.870261 Eh
Sum of electronic and thermal Enthalpies -4427.869316 Eh
Sum of electronic and thermal Free Energies -4427.944947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 1.7306 0.1317 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243

JOB |

Energies

Energy Value Units
SCF Done: -4428.13919187 Eh

Energy Value Units
HF -4428.1391919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 1.7306 0.1317 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243

JOB |

Energies

Energy Value Units
SCF Done: -4428.13919187 Eh

Energy Value Units
HF -4428.1391919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 1.7306 0.1317 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.23602918 Eh

Energy Value Units
HF -4428.2360292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4596 1.5058 0.1764 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8580 -141.1128 -141.9005 -0.6476 0.1917 3.6744

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