GENERAL INFO

Title: acifluorfen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1728.11200716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6135 6.2246 -6.5053 18.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4825 -166.2133 -160.8751 20.5557 -22.2705 10.6828

JOB |

Energies

Energy Value Units
SCF Done: -1728.11200716 Eh
Zero-point correction 0.182401 Eh
Thermal correction to Energy 0.202889 Eh
Thermal correction to Enthalpy 0.203833 Eh
Thermal correction to Gibbs Free Energy 0.126919 Eh
Sum of electronic and zero-point Energies -1727.929606 Eh
Sum of electronic and thermal Energies -1727.909119 Eh
Sum of electronic and thermal Enthalpies -1727.908174 Eh
Sum of electronic and thermal Free Energies -1727.985088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6135 6.2246 -6.5053 18.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4825 -166.2133 -160.8751 20.5557 -22.2705 10.6828

JOB |

Energies

Energy Value Units
SCF Done: -1728.11200716 Eh

Energy Value Units
HF -1728.1120072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6135 6.2246 -6.5053 18.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4825 -166.2133 -160.8751 20.5557 -22.2705 10.6828

JOB |

Energies

Energy Value Units
SCF Done: -1728.11200716 Eh

Energy Value Units
HF -1728.1120072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6135 6.2246 -6.5053 18.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4825 -166.2133 -160.8751 20.5557 -22.2705 10.6828

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.20392818 Eh

Energy Value Units
HF -1728.2039282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5119 6.1198 -6.3758 17.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2912 -165.2470 -160.3143 20.5898 -21.7584 10.5889

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