GENERAL INFO

Title: fluopicolide_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397331
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: -2403.57301974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 5.0628 0.0050 5.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9044 -158.2011 -153.0066 -19.3021 -0.8654 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2403.57301974 Eh
Zero-point correction 0.199297 Eh
Thermal correction to Energy 0.220169 Eh
Thermal correction to Enthalpy 0.221114 Eh
Thermal correction to Gibbs Free Energy 0.143614 Eh
Sum of electronic and zero-point Energies -2403.373723 Eh
Sum of electronic and thermal Energies -2403.352850 Eh
Sum of electronic and thermal Enthalpies -2403.351906 Eh
Sum of electronic and thermal Free Energies -2403.429406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 5.0628 0.0050 5.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9044 -158.2011 -153.0066 -19.3022 -0.8654 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2403.57301974 Eh

Energy Value Units
HF -2403.5730197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 5.0628 0.0050 5.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9044 -158.2011 -153.0066 -19.3021 -0.8654 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2403.57301974 Eh

Energy Value Units
HF -2403.5730197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 5.0628 0.0050 5.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9044 -158.2011 -153.0066 -19.3021 -0.8654 0.0061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.65924998 Eh

Energy Value Units
HF -2403.65925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 4.8917 0.0027 4.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3712 -157.5098 -152.2483 -18.6943 -0.8539 0.0011

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