GENERAL INFO

Title: pyrifenox_Z_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431925
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: -1646.04555048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 1.9718 -1.8858 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2712 -128.8204 -119.4913 1.2638 -6.4806 0.8490

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555048 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 0.181673 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
1.6806 1.9718 -1.8858 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2712 -128.8204 -119.4913 1.2638 -6.4806 0.8490

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555048 Eh

Energy Value Units
HF -1646.0455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 1.9718 -1.8858 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2712 -128.8204 -119.4913 1.2638 -6.4806 0.8490

JOB |

Energies

Energy Value Units
SCF Done: -1646.04555048 Eh

Energy Value Units
HF -1646.0455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 1.9718 -1.8858 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2712 -128.8204 -119.4913 1.2638 -6.4806 0.8490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10706743 Eh

Energy Value Units
HF -1646.1070674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5827 1.8824 -1.8139 3.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0079 -128.6832 -119.3463 0.9955 -6.1234 0.8407

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