GENERAL INFO

Title: pyrifenox_Z_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431923
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: -1646.04555050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6810 1.9713 -1.8859 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2690 -128.8209 -119.4915 -1.2614 6.4798 0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555050 Eh
Zero-point correction 0.231373 Eh
Thermal correction to Energy 0.248974 Eh
Thermal correction to Enthalpy 0.249918 Eh
Thermal correction to Gibbs Free Energy 0.181681 Eh
Sum of electronic and zero-point Energies -1645.814178 Eh
Sum of electronic and thermal Energies -1645.796577 Eh
Sum of electronic and thermal Enthalpies -1645.795632 Eh
Sum of electronic and thermal Free Energies -1645.863869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6810 1.9713 -1.8859 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2690 -128.8209 -119.4915 -1.2614 6.4798 0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555050 Eh

Energy Value Units
HF -1646.0455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6810 1.9713 -1.8859 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2690 -128.8209 -119.4915 -1.2614 6.4798 0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555050 Eh

Energy Value Units
HF -1646.0455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6810 1.9713 -1.8859 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2690 -128.8209 -119.4915 -1.2614 6.4798 0.8501

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10706705 Eh

Energy Value Units
HF -1646.107067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5831 1.8819 -1.8140 3.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0057 -128.6837 -119.3465 -0.9931 6.1227 0.8418

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