GENERAL INFO

Title: flufenoxystrobin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233780
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16ClF3O4
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: -1794.71675048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -0.5861 1.2177 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8125 -148.6318 -152.2074 0.1467 -0.1267 7.6878

JOB |

Energies

Energy Value Units
SCF Done: -1794.71675048 Eh
Zero-point correction 0.317091 Eh
Thermal correction to Energy 0.342509 Eh
Thermal correction to Enthalpy 0.343453 Eh
Thermal correction to Gibbs Free Energy 0.259059 Eh
Sum of electronic and zero-point Energies -1794.399660 Eh
Sum of electronic and thermal Energies -1794.374241 Eh
Sum of electronic and thermal Enthalpies -1794.373297 Eh
Sum of electronic and thermal Free Energies -1794.457691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -0.5861 1.2177 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8125 -148.6318 -152.2074 0.1467 -0.1267 7.6878

JOB |

Energies

Energy Value Units
SCF Done: -1794.71675048 Eh

Energy Value Units
HF -1794.7167505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -0.5861 1.2177 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8125 -148.6318 -152.2074 0.1467 -0.1267 7.6878

JOB |

Energies

Energy Value Units
SCF Done: -1794.71675048 Eh

Energy Value Units
HF -1794.7167505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -0.5861 1.2177 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8125 -148.6318 -152.2074 0.1467 -0.1267 7.6878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.81498197 Eh

Energy Value Units
HF -1794.814982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5628 -0.5868 1.2191 1.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6251 -148.7994 -151.8436 0.2299 -0.2622 7.3757

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