GENERAL INFO

Title: Profenofos_CONF583_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387948
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: -4428.13919185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3902 1.7313 0.1342 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4587 -142.3310 -142.5474 -0.2446 -0.0172 3.7237

JOB |

Energies

Energy Value Units
SCF Done: -4428.13919185 Eh
Zero-point correction 0.248091 Eh
Thermal correction to Energy 0.268931 Eh
Thermal correction to Enthalpy 0.269875 Eh
Thermal correction to Gibbs Free Energy 0.194248 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 -4427.869317 Eh
Sum of electronic and thermal Free Energies -4427.944944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3902 1.7313 0.1342 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4587 -142.3310 -142.5474 -0.2446 -0.0172 3.7237

JOB |

Energies

Energy Value Units
SCF Done: -4428.13919185 Eh

Energy Value Units
HF -4428.1391919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3902 1.7313 0.1342 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4587 -142.3310 -142.5474 -0.2446 -0.0172 3.7237

JOB |

Energies

Energy Value Units
SCF Done: -4428.13919185 Eh

Energy Value Units
HF -4428.1391919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3902 1.7313 0.1342 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4587 -142.3310 -142.5474 -0.2446 -0.0172 3.7237

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.23602975 Eh

Energy Value Units
HF -4428.2360298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4617 1.5065 0.1787 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8519 -141.1133 -141.9008 -0.6462 0.1994 3.6742

Report data Creative Commons License
This HTML file Creative Commons License