GENERAL INFO

Title: fluindapyr_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424205
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: -1237.37743209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2991 -1.5892 -1.4800 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4963 -148.8852 -151.0924 13.0243 -4.5362 -1.0556

JOB |

Energies

Energy Value Units
SCF Done: -1237.37743209 Eh
Zero-point correction 0.359099 Eh
Thermal correction to Energy 0.382710 Eh
Thermal correction to Enthalpy 0.383654 Eh
Thermal correction to Gibbs Free Energy 0.304692 Eh
Sum of electronic and zero-point Energies -1237.018333 Eh
Sum of electronic and thermal Energies -1236.994722 Eh
Sum of electronic and thermal Enthalpies -1236.993778 Eh
Sum of electronic and thermal Free Energies -1237.072740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2991 -1.5892 -1.4800 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4964 -148.8853 -151.0924 13.0243 -4.5362 -1.0557

JOB |

Energies

Energy Value Units
SCF Done: -1237.37743209 Eh

Energy Value Units
HF -1237.3774321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2991 -1.5892 -1.4800 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4963 -148.8852 -151.0924 13.0243 -4.5362 -1.0556

JOB |

Energies

Energy Value Units
SCF Done: -1237.37743209 Eh

Energy Value Units
HF -1237.3774321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2991 -1.5892 -1.4800 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4963 -148.8852 -151.0924 13.0243 -4.5362 -1.0556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.45780179 Eh

Energy Value Units
HF -1237.4578018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0740 -1.6097 -1.4360 5.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8441 -148.6275 -150.3516 12.5216 -4.4027 -1.0790

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