GENERAL INFO

Title: pyrifenox_Z_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431924
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
1.6802 1.9721 -1.8873 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2769 -128.8175 -119.4883 1.2615 -6.4817 0.8500

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555049 Eh
Zero-point correction 0.231373 Eh
Thermal correction to Energy 0.248975 Eh
Thermal correction to Enthalpy 0.249919 Eh
Thermal correction to Gibbs Free Energy 0.181669 Eh
Sum of electronic and zero-point Energies -1645.814178 Eh
Sum of electronic and thermal Energies -1645.796575 Eh
Sum of electronic and thermal Enthalpies -1645.795631 Eh
Sum of electronic and thermal Free Energies -1645.863881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 1.9721 -1.8873 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2769 -128.8175 -119.4883 1.2615 -6.4817 0.8500

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
1.6802 1.9721 -1.8873 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2769 -128.8175 -119.4883 1.2615 -6.4817 0.8500

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
1.6802 1.9721 -1.8873 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2769 -128.8175 -119.4883 1.2615 -6.4817 0.8500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10706765 Eh

Energy Value Units
HF -1646.1070677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5824 1.8827 -1.8153 3.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0132 -128.6803 -119.3436 0.9932 -6.1247 0.8417

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