GENERAL INFO

Title: flumioxazin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365397
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15FN2O4
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: -1243.62854054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1894 -1.2313 -0.6268 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039

JOB |

Energies

Energy Value Units
SCF Done: -1243.62854054 Eh
Zero-point correction 0.309048 Eh
Thermal correction to Energy 0.331103 Eh
Thermal correction to Enthalpy 0.332047 Eh
Thermal correction to Gibbs Free Energy 0.256217 Eh
Sum of electronic and zero-point Energies -1243.319492 Eh
Sum of electronic and thermal Energies -1243.297438 Eh
Sum of electronic and thermal Enthalpies -1243.296493 Eh
Sum of electronic and thermal Free Energies -1243.372324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1894 -1.2313 -0.6268 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039

JOB |

Energies

Energy Value Units
SCF Done: -1243.62854054 Eh

Energy Value Units
HF -1243.6285405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1894 -1.2313 -0.6268 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039

JOB |

Energies

Energy Value Units
SCF Done: -1243.62854054 Eh

Energy Value Units
HF -1243.6285405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1894 -1.2313 -0.6268 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.71414389 Eh

Energy Value Units
HF -1243.7141439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1469 -1.1024 -0.5817 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1880 -148.1935 -154.9377 13.6605 -0.6391 -7.6553

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