GENERAL INFO

Title: fluxapyroxad_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250976
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: -1432.26143709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4393 0.8559 1.0354 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143709 Eh
Zero-point correction 0.275447 Eh
Thermal correction to Energy 0.298739 Eh
Thermal correction to Enthalpy 0.299684 Eh
Thermal correction to Gibbs Free Energy 0.219158 Eh
Sum of electronic and zero-point Energies -1431.985990 Eh
Sum of electronic and thermal Energies -1431.962698 Eh
Sum of electronic and thermal Enthalpies -1431.961753 Eh
Sum of electronic and thermal Free Energies -1432.042279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4393 0.8559 1.0354 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143709 Eh

Energy Value Units
HF -1432.2614371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4393 0.8559 1.0354 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143709 Eh

Energy Value Units
HF -1432.2614371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4393 0.8559 1.0354 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.35716004 Eh

Energy Value Units
HF -1432.35716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2350 0.6175 1.0023 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1020 -160.6707 -157.5296 -17.2215 4.8900 0.6308

Report data Creative Commons License
This HTML file Creative Commons License