GENERAL INFO

Title: Flupyradifurone_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353124
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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: -1384.04287679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 1.8096 1.4324 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4418 -136.6548 -113.1036 -21.3445 -7.3365 -1.5722

JOB |

Energies

Energy Value Units
SCF Done: -1384.04287679 Eh
Zero-point correction 0.220848 Eh
Thermal correction to Energy 0.237798 Eh
Thermal correction to Enthalpy 0.238742 Eh
Thermal correction to Gibbs Free Energy 0.171878 Eh
Sum of electronic and zero-point Energies -1383.822029 Eh
Sum of electronic and thermal Energies -1383.805079 Eh
Sum of electronic and thermal Enthalpies -1383.804134 Eh
Sum of electronic and thermal Free Energies -1383.870999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 1.8096 1.4324 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4418 -136.6548 -113.1036 -21.3445 -7.3365 -1.5722

JOB |

Energies

Energy Value Units
SCF Done: -1384.04287679 Eh

Energy Value Units
HF -1384.0428768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 1.8096 1.4324 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4418 -136.6548 -113.1036 -21.3445 -7.3365 -1.5722

JOB |

Energies

Energy Value Units
SCF Done: -1384.04287679 Eh

Energy Value Units
HF -1384.0428768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 1.8096 1.4324 3.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4418 -136.6548 -113.1036 -21.3445 -7.3365 -1.5722

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1384.11147357 Eh

Energy Value Units
HF -1384.1114736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3088 1.8685 1.4896 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0745 -135.1676 -112.7177 -20.9289 -7.3506 -1.7805

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