GENERAL INFO

Title: fluopicolide_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273638
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
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: -2403.57614847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5352 -2.8063 -0.1604 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2538 -154.8935 -153.2100 25.0431 0.1311 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -2403.57614847 Eh
Zero-point correction 0.199315 Eh
Thermal correction to Energy 0.220204 Eh
Thermal correction to Enthalpy 0.221148 Eh
Thermal correction to Gibbs Free Energy 0.143286 Eh
Sum of electronic and zero-point Energies -2403.376833 Eh
Sum of electronic and thermal Energies -2403.355944 Eh
Sum of electronic and thermal Enthalpies -2403.355000 Eh
Sum of electronic and thermal Free Energies -2403.432862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5352 -2.8063 -0.1604 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2538 -154.8935 -153.2100 25.0431 0.1311 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -2403.57614847 Eh

Energy Value Units
HF -2403.5761485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5352 -2.8063 -0.1604 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2538 -154.8935 -153.2100 25.0431 0.1311 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -2403.57614847 Eh

Energy Value Units
HF -2403.5761485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5352 -2.8063 -0.1604 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2538 -154.8935 -153.2100 25.0431 0.1311 0.0207

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.66212486 Eh

Energy Value Units
HF -2403.6621249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6055 -2.7845 -0.1589 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1411 -154.2258 -152.5186 23.9934 0.1073 0.0227

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