GENERAL INFO

Title: florpyrauxifen_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378119
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.82194634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 4.0351 -0.5461 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1650 -126.8277 -142.0391 2.9534 8.9997 -4.6733

JOB |

Energies

Energy Value Units
SCF Done: -1955.82194634 Eh
Zero-point correction 0.196361 Eh
Thermal correction to Energy 0.216942 Eh
Thermal correction to Enthalpy 0.217886 Eh
Thermal correction to Gibbs Free Energy 0.145128 Eh
Sum of electronic and zero-point Energies -1955.625585 Eh
Sum of electronic and thermal Energies -1955.605004 Eh
Sum of electronic and thermal Enthalpies -1955.604060 Eh
Sum of electronic and thermal Free Energies -1955.676819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 4.0351 -0.5461 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1650 -126.8277 -142.0391 2.9534 8.9997 -4.6733

JOB |

Energies

Energy Value Units
SCF Done: -1955.82194634 Eh

Energy Value Units
HF -1955.8219463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 4.0351 -0.5461 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1650 -126.8277 -142.0391 2.9534 8.9997 -4.6733

JOB |

Energies

Energy Value Units
SCF Done: -1955.82194634 Eh

Energy Value Units
HF -1955.8219463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 4.0351 -0.5461 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1650 -126.8277 -142.0391 2.9534 8.9997 -4.6733

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1955.90546358 Eh

Energy Value Units
HF -1955.9054636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7766 4.0760 -0.3882 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1079 -126.9351 -140.9378 3.0574 8.5279 -4.6964

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