GENERAL INFO

Title: Profenofos_CONF137_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387949
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: -4428.14146541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 -0.3329 -1.8954 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2465 -136.7592 -145.3131 9.0811 8.3681 -3.3263

JOB |

Energies

Energy Value Units
SCF Done: -4428.14146541 Eh
Zero-point correction 0.248202 Eh
Thermal correction to Energy 0.268877 Eh
Thermal correction to Enthalpy 0.269821 Eh
Thermal correction to Gibbs Free Energy 0.195572 Eh
Sum of electronic and zero-point Energies -4427.893263 Eh
Sum of electronic and thermal Energies -4427.872589 Eh
Sum of electronic and thermal Enthalpies -4427.871645 Eh
Sum of electronic and thermal Free Energies -4427.945893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 -0.3329 -1.8954 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2465 -136.7592 -145.3131 9.0811 8.3681 -3.3263

JOB |

Energies

Energy Value Units
SCF Done: -4428.14146541 Eh

Energy Value Units
HF -4428.1414654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 -0.3329 -1.8954 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2465 -136.7592 -145.3131 9.0811 8.3681 -3.3263

JOB |

Energies

Energy Value Units
SCF Done: -4428.14146541 Eh

Energy Value Units
HF -4428.1414654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 -0.3329 -1.8954 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2465 -136.7592 -145.3131 9.0811 8.3681 -3.3263

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.23711754 Eh

Energy Value Units
HF -4428.2371175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 -0.3977 -1.7913 1.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6441 -136.1910 -144.4462 8.9495 7.9282 -3.4542

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