GENERAL INFO

Title: fluxapyroxad_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250981
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.26154133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 0.5259 -0.5988 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0298 -162.2584 -157.8598 -19.6770 -6.0169 0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1432.26154133 Eh
Zero-point correction 0.275450 Eh
Thermal correction to Energy 0.298756 Eh
Thermal correction to Enthalpy 0.299700 Eh
Thermal correction to Gibbs Free Energy 0.219028 Eh
Sum of electronic and zero-point Energies -1431.986092 Eh
Sum of electronic and thermal Energies -1431.962785 Eh
Sum of electronic and thermal Enthalpies -1431.961841 Eh
Sum of electronic and thermal Free Energies -1432.042513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 0.5259 -0.5988 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0298 -162.2584 -157.8598 -19.6770 -6.0169 0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1432.26154133 Eh

Energy Value Units
HF -1432.2615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 0.5259 -0.5988 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0298 -162.2584 -157.8598 -19.6770 -6.0169 0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1432.26154133 Eh

Energy Value Units
HF -1432.2615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 0.5259 -0.5988 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0298 -162.2584 -157.8598 -19.6770 -6.0169 0.5820

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.35738340 Eh

Energy Value Units
HF -1432.3573834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8814 0.2999 -0.5754 3.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3616 -161.4271 -156.7682 -18.6160 -5.8559 0.7375

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