GENERAL INFO

Title: flumiclorac-pentyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365412
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: -1805.48600243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6457 1.7293 1.1227 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3910 -193.4581 -175.5056 4.2595 0.6866 0.4660

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Energies

Energy Value Units
SCF Done: -1805.48600243 Eh
Zero-point correction 0.413043 Eh
Thermal correction to Energy 0.440848 Eh
Thermal correction to Enthalpy 0.441792 Eh
Thermal correction to Gibbs Free Energy 0.352497 Eh
Sum of electronic and zero-point Energies -1805.072959 Eh
Sum of electronic and thermal Energies -1805.045154 Eh
Sum of electronic and thermal Enthalpies -1805.044210 Eh
Sum of electronic and thermal Free Energies -1805.133505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6457 1.7293 1.1227 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3911 -193.4581 -175.5056 4.2595 0.6866 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -1805.48600243 Eh

Energy Value Units
HF -1805.4860024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6457 1.7293 1.1227 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3911 -193.4581 -175.5056 4.2595 0.6866 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -1805.48600243 Eh

Energy Value Units
HF -1805.4860024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6457 1.7293 1.1227 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3911 -193.4581 -175.5056 4.2595 0.6866 0.4660

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1805.58205898 Eh

Energy Value Units
HF -1805.582059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6030 1.6183 1.1361 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8268 -193.0294 -175.0336 4.2356 0.8300 0.5930

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