GENERAL INFO

Title: florpyrauxifen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244914
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: -1955.82268525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -2.7524 -2.5639 3.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8561 -116.7084 -144.7298 0.9507 2.5431 -2.0418

JOB |

Energies

Energy Value Units
SCF Done: -1955.82268525 Eh
Zero-point correction 0.196514 Eh
Thermal correction to Energy 0.216976 Eh
Thermal correction to Enthalpy 0.217921 Eh
Thermal correction to Gibbs Free Energy 0.145544 Eh
Sum of electronic and zero-point Energies -1955.626171 Eh
Sum of electronic and thermal Energies -1955.605709 Eh
Sum of electronic and thermal Enthalpies -1955.604765 Eh
Sum of electronic and thermal Free Energies -1955.677141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -2.7524 -2.5639 3.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8561 -116.7084 -144.7298 0.9507 2.5431 -2.0418

JOB |

Energies

Energy Value Units
SCF Done: -1955.82268525 Eh

Energy Value Units
HF -1955.8226852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -2.7524 -2.5639 3.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8561 -116.7084 -144.7298 0.9507 2.5431 -2.0418

JOB |

Energies

Energy Value Units
SCF Done: -1955.82268525 Eh

Energy Value Units
HF -1955.8226852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -2.7524 -2.5639 3.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8561 -116.7084 -144.7298 0.9507 2.5431 -2.0418

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1955.90644954 Eh

Energy Value Units
HF -1955.9064495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 -2.7471 -2.4353 3.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7451 -116.7698 -143.7211 0.8829 3.0283 -2.0529

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