GENERAL INFO

Title: fluopicolide_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273637
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: -2403.57614846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5351 -2.8063 0.1614 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2503 -154.8939 -153.2100 25.0424 -0.1350 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -2403.57614846 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 0.143298 Eh
Sum of electronic and zero-point Energies -2403.376833 Eh
Sum of electronic and thermal Energies -2403.355945 Eh
Sum of electronic and thermal Enthalpies -2403.355000 Eh
Sum of electronic and thermal Free Energies -2403.432851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5351 -2.8063 0.1614 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2503 -154.8939 -153.2100 25.0424 -0.1350 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -2403.57614846 Eh

Energy Value Units
HF -2403.5761485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5351 -2.8063 0.1614 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2503 -154.8939 -153.2100 25.0425 -0.1350 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -2403.57614846 Eh

Energy Value Units
HF -2403.5761485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5351 -2.8063 0.1614 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2503 -154.8939 -153.2100 25.0425 -0.1350 -0.0195

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.66212445 Eh

Energy Value Units
HF -2403.6621245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6053 -2.7846 0.1599 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1379 -154.2262 -152.5187 23.9927 -0.1110 -0.0216

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