GENERAL INFO

Title: fluxapyroxad_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424132
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: -1432.26143711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4392 0.8565 1.0363 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6777 -161.3672 -158.7200 -18.2185 5.1047 0.6469

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143711 Eh
Zero-point correction 0.275448 Eh
Thermal correction to Energy 0.298740 Eh
Thermal correction to Enthalpy 0.299684 Eh
Thermal correction to Gibbs Free Energy 0.219165 Eh
Sum of electronic and zero-point Energies -1431.985989 Eh
Sum of electronic and thermal Energies -1431.962697 Eh
Sum of electronic and thermal Enthalpies -1431.961753 Eh
Sum of electronic and thermal Free Energies -1432.042272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4392 0.8565 1.0363 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6777 -161.3672 -158.7200 -18.2185 5.1047 0.6469

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143711 Eh

Energy Value Units
HF -1432.2614371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4392 0.8565 1.0363 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6777 -161.3672 -158.7200 -18.2185 5.1047 0.6469

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143711 Eh

Energy Value Units
HF -1432.2614371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4392 0.8565 1.0363 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6777 -161.3672 -158.7200 -18.2185 5.1047 0.6469

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.35716029 Eh

Energy Value Units
HF -1432.3571603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2350 0.6181 1.0032 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1034 -160.6737 -157.5277 -17.2185 4.8974 0.6323

Report data Creative Commons License
This HTML file Creative Commons License