GENERAL INFO

Title: flumiclorac-pentyl_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365411
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23ClFNO5
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: -1805.48599586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6468 1.7005 1.1656 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -193.4707 -175.4824 4.2685 0.7630 -0.0647

JOB |

Energies

Energy Value Units
SCF Done: -1805.48599586 Eh
Zero-point correction 0.413039 Eh
Thermal correction to Energy 0.440851 Eh
Thermal correction to Enthalpy 0.441795 Eh
Thermal correction to Gibbs Free Energy 0.352422 Eh
Sum of electronic and zero-point Energies -1805.072957 Eh
Sum of electronic and thermal Energies -1805.045145 Eh
Sum of electronic and thermal Enthalpies -1805.044201 Eh
Sum of electronic and thermal Free Energies -1805.133574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6468 1.7005 1.1656 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -193.4707 -175.4824 4.2685 0.7630 -0.0647

JOB |

Energies

Energy Value Units
SCF Done: -1805.48599586 Eh

Energy Value Units
HF -1805.4859959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6468 1.7005 1.1656 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -193.4707 -175.4824 4.2685 0.7630 -0.0647

JOB |

Energies

Energy Value Units
SCF Done: -1805.48599586 Eh

Energy Value Units
HF -1805.4859959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6468 1.7005 1.1656 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -193.4707 -175.4824 4.2685 0.7630 -0.0647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.58205096 Eh

Energy Value Units
HF -1805.582051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6036 1.5897 1.1755 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8192 -193.0376 -175.0148 4.2394 0.9072 0.0483

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