GENERAL INFO

Title: flumioxazin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365398
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: -1243.62825031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 0.9856 0.8948 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729

JOB |

Energies

Energy Value Units
SCF Done: -1243.62825031 Eh
Zero-point correction 0.308986 Eh
Thermal correction to Energy 0.331079 Eh
Thermal correction to Enthalpy 0.332023 Eh
Thermal correction to Gibbs Free Energy 0.255932 Eh
Sum of electronic and zero-point Energies -1243.319264 Eh
Sum of electronic and thermal Energies -1243.297172 Eh
Sum of electronic and thermal Enthalpies -1243.296227 Eh
Sum of electronic and thermal Free Energies -1243.372318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 0.9856 0.8948 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729

JOB |

Energies

Energy Value Units
SCF Done: -1243.62825031 Eh

Energy Value Units
HF -1243.6282503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 0.9856 0.8948 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729

JOB |

Energies

Energy Value Units
SCF Done: -1243.62825031 Eh

Energy Value Units
HF -1243.6282503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 0.9856 0.8948 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.71378974 Eh

Energy Value Units
HF -1243.7137897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1880 0.8854 0.7993 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7851 -152.8317 -150.5847 14.9305 1.1003 3.6248

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