GENERAL INFO

Title: fluopicolide_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273636
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: -2403.57301964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 5.0622 -0.0024 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9022 -158.2008 -153.0071 -19.3054 -0.8382 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -2403.57301964 Eh
Zero-point correction 0.199297 Eh
Thermal correction to Energy 0.220169 Eh
Thermal correction to Enthalpy 0.221113 Eh
Thermal correction to Gibbs Free Energy 0.143620 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 -2403.429399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 5.0622 -0.0024 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9022 -158.2008 -153.0071 -19.3054 -0.8382 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -2403.57301964 Eh

Energy Value Units
HF -2403.5730196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 5.0622 -0.0024 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9022 -158.2008 -153.0071 -19.3054 -0.8382 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -2403.57301964 Eh

Energy Value Units
HF -2403.5730196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 5.0622 -0.0024 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9022 -158.2008 -153.0071 -19.3054 -0.8382 0.0109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.65925029 Eh

Energy Value Units
HF -2403.6592503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4664 4.8910 -0.0044 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3693 -157.5095 -152.2488 -18.6974 -0.8276 0.0061

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