GENERAL INFO

Title: fluxapyroxad_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250975
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: -1432.26143710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 0.8563 1.0355 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6767 -161.3669 -158.7204 -18.2185 5.1019 0.6448

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143710 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
4.4391 0.8563 1.0355 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6767 -161.3669 -158.7204 -18.2185 5.1019 0.6448

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143710 Eh

Energy Value Units
HF -1432.2614371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 0.8563 1.0355 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6767 -161.3669 -158.7204 -18.2185 5.1019 0.6448

JOB |

Energies

Energy Value Units
SCF Done: -1432.26143710 Eh

Energy Value Units
HF -1432.2614371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 0.8563 1.0355 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6767 -161.3669 -158.7204 -18.2185 5.1019 0.6448

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.35716022 Eh

Energy Value Units
HF -1432.3571602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2349 0.6180 1.0024 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1025 -160.6735 -157.5282 -17.2184 4.8947 0.6303

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