GENERAL INFO

Title: flufenoxystrobin_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233781
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: -1794.71272194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8808 -0.8240 -0.4623 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9442 -164.6770 -155.9452 -6.3494 -7.0157 7.0952

JOB |

Energies

Energy Value Units
SCF Done: -1794.71272194 Eh
Zero-point correction 0.316864 Eh
Thermal correction to Energy 0.342577 Eh
Thermal correction to Enthalpy 0.343521 Eh
Thermal correction to Gibbs Free Energy 0.256146 Eh
Sum of electronic and zero-point Energies -1794.395858 Eh
Sum of electronic and thermal Energies -1794.370145 Eh
Sum of electronic and thermal Enthalpies -1794.369201 Eh
Sum of electronic and thermal Free Energies -1794.456576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8808 -0.8240 -0.4623 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9442 -164.6770 -155.9452 -6.3494 -7.0157 7.0952

JOB |

Energies

Energy Value Units
SCF Done: -1794.71272194 Eh

Energy Value Units
HF -1794.7127219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8808 -0.8240 -0.4622 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9442 -164.6770 -155.9451 -6.3494 -7.0157 7.0952

JOB |

Energies

Energy Value Units
SCF Done: -1794.71272194 Eh

Energy Value Units
HF -1794.7127219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8808 -0.8240 -0.4622 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9442 -164.6770 -155.9451 -6.3494 -7.0157 7.0952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.81098393 Eh

Energy Value Units
HF -1794.8109839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7073 -0.9062 -0.3901 5.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2314 -164.3281 -155.7170 -6.8236 -6.5636 7.1050

Report data Creative Commons License
This HTML file Creative Commons License