GENERAL INFO

Title: fluxapyroxad_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250973
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: -1432.25977689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6808 2.7731 -1.6061 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7404 -157.0876 -155.7610 -15.3000 -12.3651 4.7473

JOB |

Energies

Energy Value Units
SCF Done: -1432.25977689 Eh
Zero-point correction 0.275284 Eh
Thermal correction to Energy 0.298495 Eh
Thermal correction to Enthalpy 0.299440 Eh
Thermal correction to Gibbs Free Energy 0.220156 Eh
Sum of electronic and zero-point Energies -1431.984492 Eh
Sum of electronic and thermal Energies -1431.961282 Eh
Sum of electronic and thermal Enthalpies -1431.960337 Eh
Sum of electronic and thermal Free Energies -1432.039621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6808 2.7731 -1.6061 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7404 -157.0876 -155.7610 -15.3000 -12.3651 4.7473

JOB |

Energies

Energy Value Units
SCF Done: -1432.25977689 Eh

Energy Value Units
HF -1432.2597769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6808 2.7731 -1.6061 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7404 -157.0876 -155.7610 -15.3000 -12.3651 4.7473

JOB |

Energies

Energy Value Units
SCF Done: -1432.25977689 Eh

Energy Value Units
HF -1432.2597769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6808 2.7731 -1.6061 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7404 -157.0876 -155.7610 -15.3000 -12.3651 4.7473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.35536134 Eh

Energy Value Units
HF -1432.3553613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6285 2.5770 -1.4875 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2136 -155.7620 -154.9401 -14.4266 -12.0005 4.6457

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