GENERAL INFO

Title: fluxapyroxad_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250978
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
-3.6809 -2.7726 -1.6063 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7402 -157.0838 -155.7641 -15.2990 12.3666 -4.7484

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 0.299439 Eh
Thermal correction to Gibbs Free Energy 0.220156 Eh
Sum of electronic and zero-point Energies -1431.984493 Eh
Sum of electronic and thermal Energies -1431.961282 Eh
Sum of electronic and thermal Enthalpies -1431.960338 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
-3.6809 -2.7726 -1.6063 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7402 -157.0838 -155.7641 -15.2990 12.3666 -4.7484

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
-3.6809 -2.7726 -1.6063 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7402 -157.0838 -155.7641 -15.2990 12.3666 -4.7484

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
-3.6809 -2.7726 -1.6063 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7402 -157.0838 -155.7641 -15.2990 12.3666 -4.7484

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.35536088 Eh

Energy Value Units
HF -1432.3553609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6286 -2.5765 -1.4878 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2134 -155.7584 -154.9431 -14.4257 12.0019 -4.6468

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