GENERAL INFO

Title: fluindapyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424206
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: -1237.37756820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3023 -1.9885 1.1419 5.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8771 -149.8475 -150.4717 11.1098 4.1630 0.5858

JOB |

Energies

Energy Value Units
SCF Done: -1237.37756820 Eh
Zero-point correction 0.358859 Eh
Thermal correction to Energy 0.382609 Eh
Thermal correction to Enthalpy 0.383553 Eh
Thermal correction to Gibbs Free Energy 0.303924 Eh
Sum of electronic and zero-point Energies -1237.018709 Eh
Sum of electronic and thermal Energies -1236.994960 Eh
Sum of electronic and thermal Enthalpies -1236.994015 Eh
Sum of electronic and thermal Free Energies -1237.073644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3023 -1.9885 1.1419 5.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8771 -149.8475 -150.4717 11.1098 4.1630 0.5858

JOB |

Energies

Energy Value Units
SCF Done: -1237.37756820 Eh

Energy Value Units
HF -1237.3775682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3023 -1.9885 1.1419 5.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8772 -149.8475 -150.4717 11.1098 4.1630 0.5858

JOB |

Energies

Energy Value Units
SCF Done: -1237.37756820 Eh

Energy Value Units
HF -1237.3775682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3023 -1.9885 1.1419 5.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8772 -149.8475 -150.4717 11.1098 4.1630 0.5858

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.45813717 Eh

Energy Value Units
HF -1237.4581372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0682 -1.9938 1.1000 5.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2543 -149.5726 -149.7504 10.6812 4.0291 0.5270

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