GENERAL INFO

Title: pyrifenox_Z_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431926
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H12Cl2N2O
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: -1646.04555049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6794 1.9722 -1.8880 3.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555049 Eh
Zero-point correction 0.231372 Eh
Thermal correction to Energy 0.248974 Eh
Thermal correction to Enthalpy 0.249919 Eh
Thermal correction to Gibbs Free Energy 0.181673 Eh
Sum of electronic and zero-point Energies -1645.814178 Eh
Sum of electronic and thermal Energies -1645.796576 Eh
Sum of electronic and thermal Enthalpies -1645.795632 Eh
Sum of electronic and thermal Free Energies -1645.863878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6794 1.9722 -1.8880 3.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555049 Eh

Energy Value Units
HF -1646.0455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6795 1.9722 -1.8880 3.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555049 Eh

Energy Value Units
HF -1646.0455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6795 1.9722 -1.8880 3.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10706737 Eh

Energy Value Units
HF -1646.1070674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5816 1.8828 -1.8160 3.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0194 -128.6813 -119.3407 0.9952 -6.1266 0.8424

Report data Creative Commons License
This HTML file Creative Commons License