GENERAL INFO

Title: pyrifenox_E_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431938
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: -1646.04653796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3476 -1.7302 -1.4562 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087

JOB |

Energies

Energy Value Units
SCF Done: -1646.04653796 Eh
Zero-point correction 0.231826 Eh
Thermal correction to Energy 0.249262 Eh
Thermal correction to Enthalpy 0.250206 Eh
Thermal correction to Gibbs Free Energy 0.182829 Eh
Sum of electronic and zero-point Energies -1645.814712 Eh
Sum of electronic and thermal Energies -1645.797276 Eh
Sum of electronic and thermal Enthalpies -1645.796332 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
-2.3476 -1.7302 -1.4562 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087

JOB |

Energies

Energy Value Units
SCF Done: -1646.04653796 Eh

Energy Value Units
HF -1646.046538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3476 -1.7302 -1.4562 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087

JOB |

Energies

Energy Value Units
SCF Done: -1646.04653796 Eh

Energy Value Units
HF -1646.046538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3476 -1.7302 -1.4562 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10769145 Eh

Energy Value Units
HF -1646.1076915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2887 -1.6699 -1.3614 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5610 -130.4613 -121.6723 3.8965 6.7206 -3.4631

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