GENERAL INFO

Title: flumiclorac-pentyl_CONF127_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365415
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: -1805.48511174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4058 0.2224 1.8869 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4019 -187.5095 -181.8606 0.7641 0.4783 0.7939

JOB |

Energies

Energy Value Units
SCF Done: -1805.48511174 Eh
Zero-point correction 0.412987 Eh
Thermal correction to Energy 0.440801 Eh
Thermal correction to Enthalpy 0.441745 Eh
Thermal correction to Gibbs Free Energy 0.352180 Eh
Sum of electronic and zero-point Energies -1805.072125 Eh
Sum of electronic and thermal Energies -1805.044311 Eh
Sum of electronic and thermal Enthalpies -1805.043367 Eh
Sum of electronic and thermal Free Energies -1805.132932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4058 0.2224 1.8869 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4019 -187.5095 -181.8606 0.7641 0.4783 0.7939

JOB |

Energies

Energy Value Units
SCF Done: -1805.48511174 Eh

Energy Value Units
HF -1805.4851117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4058 0.2224 1.8869 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4019 -187.5095 -181.8606 0.7641 0.4783 0.7939

JOB |

Energies

Energy Value Units
SCF Done: -1805.48511174 Eh

Energy Value Units
HF -1805.4851117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4058 0.2224 1.8869 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4019 -187.5095 -181.8606 0.7641 0.4783 0.7939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.58127978 Eh

Energy Value Units
HF -1805.5812798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3713 0.2847 1.7657 3.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8445 -187.0775 -181.3851 0.9093 0.5550 0.9367

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