GENERAL INFO

Title: tiafenacil_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286311
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClF4N3O5S
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: -2533.65533834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 -0.3612 -0.2967 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2136 -197.5943 -207.8305 1.0568 -8.5999 -5.3021

JOB |

Energies

Energy Value Units
SCF Done: -2533.65533834 Eh
Zero-point correction 0.365616 Eh
Thermal correction to Energy 0.398247 Eh
Thermal correction to Enthalpy 0.399191 Eh
Thermal correction to Gibbs Free Energy 0.297566 Eh
Sum of electronic and zero-point Energies -2533.289722 Eh
Sum of electronic and thermal Energies -2533.257091 Eh
Sum of electronic and thermal Enthalpies -2533.256147 Eh
Sum of electronic and thermal Free Energies -2533.357772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 -0.3612 -0.2967 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2136 -197.5943 -207.8305 1.0568 -8.5999 -5.3021

JOB |

Energies

Energy Value Units
SCF Done: -2533.65533834 Eh

Energy Value Units
HF -2533.6553383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 -0.3612 -0.2967 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2136 -197.5943 -207.8305 1.0568 -8.5999 -5.3021

JOB |

Energies

Energy Value Units
SCF Done: -2533.65533834 Eh

Energy Value Units
HF -2533.6553383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 -0.3612 -0.2967 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2136 -197.5943 -207.8305 1.0568 -8.5999 -5.3021

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.78178654 Eh

Energy Value Units
HF -2533.7817865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4558 -0.3899 -0.2421 1.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6766 -196.8094 -206.9790 0.7650 -8.2743 -5.2143

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