GENERAL INFO

Title: tiafenacil_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286315
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: -2533.65533824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -0.3607 -0.2960 1.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2210 -197.6162 -207.8027 1.0281 -8.5958 -5.3284

JOB |

Energies

Energy Value Units
SCF Done: -2533.65533824 Eh
Zero-point correction 0.365619 Eh
Thermal correction to Energy 0.398248 Eh
Thermal correction to Enthalpy 0.399192 Eh
Thermal correction to Gibbs Free Energy 0.297589 Eh
Sum of electronic and zero-point Energies -2533.289719 Eh
Sum of electronic and thermal Energies -2533.257091 Eh
Sum of electronic and thermal Enthalpies -2533.256146 Eh
Sum of electronic and thermal Free Energies -2533.357750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -0.3607 -0.2960 1.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2210 -197.6162 -207.8027 1.0281 -8.5958 -5.3284

JOB |

Energies

Energy Value Units
SCF Done: -2533.65533824 Eh

Energy Value Units
HF -2533.6553382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -0.3607 -0.2960 1.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2210 -197.6162 -207.8027 1.0281 -8.5958 -5.3284

JOB |

Energies

Energy Value Units
SCF Done: -2533.65533824 Eh

Energy Value Units
HF -2533.6553382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -0.3607 -0.2960 1.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2210 -197.6162 -207.8027 1.0281 -8.5958 -5.3284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.78178675 Eh

Energy Value Units
HF -2533.7817867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 -0.3892 -0.2413 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6836 -196.8309 -206.9519 0.7372 -8.2695 -5.2404

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