GENERAL INFO

Title: pyrifenox_E_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431939
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: -1646.04653798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3471 -1.7296 -1.4555 3.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6588 -130.8835 -121.8301 -4.1387 -7.1150 -3.5109

JOB |

Energies

Energy Value Units
SCF Done: -1646.04653798 Eh
Zero-point correction 0.231825 Eh
Thermal correction to Energy 0.249261 Eh
Thermal correction to Enthalpy 0.250205 Eh
Thermal correction to Gibbs Free Energy 0.182829 Eh
Sum of electronic and zero-point Energies -1645.814713 Eh
Sum of electronic and thermal Energies -1645.797277 Eh
Sum of electronic and thermal Enthalpies -1645.796333 Eh
Sum of electronic and thermal Free Energies -1645.863709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3471 -1.7296 -1.4555 3.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6588 -130.8835 -121.8301 -4.1387 -7.1150 -3.5109

JOB |

Energies

Energy Value Units
SCF Done: -1646.04653798 Eh

Energy Value Units
HF -1646.046538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3471 -1.7296 -1.4555 3.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6588 -130.8835 -121.8301 -4.1387 -7.1150 -3.5109

JOB |

Energies

Energy Value Units
SCF Done: -1646.04653798 Eh

Energy Value Units
HF -1646.046538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3471 -1.7296 -1.4555 3.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6588 -130.8835 -121.8301 -4.1387 -7.1150 -3.5109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10769163 Eh

Energy Value Units
HF -1646.1076916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2883 -1.6693 -1.3608 3.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5605 -130.4613 -121.6741 -3.8947 -6.7194 -3.4652

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