GENERAL INFO

Title: fluindapyr_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424207
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20F3N3O
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: -1237.37578060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9067 -2.6118 0.7217 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2431 -137.8702 -152.4508 -9.6330 -5.8245 0.4402

JOB |

Energies

Energy Value Units
SCF Done: -1237.37578060 Eh
Zero-point correction 0.358502 Eh
Thermal correction to Energy 0.382238 Eh
Thermal correction to Enthalpy 0.383182 Eh
Thermal correction to Gibbs Free Energy 0.303359 Eh
Sum of electronic and zero-point Energies -1237.017279 Eh
Sum of electronic and thermal Energies -1236.993542 Eh
Sum of electronic and thermal Enthalpies -1236.992598 Eh
Sum of electronic and thermal Free Energies -1237.072422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9067 -2.6118 0.7217 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2431 -137.8702 -152.4508 -9.6330 -5.8245 0.4402

JOB |

Energies

Energy Value Units
SCF Done: -1237.37578060 Eh

Energy Value Units
HF -1237.3757806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9067 -2.6118 0.7217 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2431 -137.8702 -152.4508 -9.6329 -5.8245 0.4402

JOB |

Energies

Energy Value Units
SCF Done: -1237.37578060 Eh

Energy Value Units
HF -1237.3757806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9067 -2.6118 0.7217 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2431 -137.8702 -152.4508 -9.6329 -5.8245 0.4402

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.45618935 Eh

Energy Value Units
HF -1237.4561894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7330 -2.4709 0.7210 5.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2656 -137.7673 -151.7388 -9.4336 -5.5978 0.4286

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