GENERAL INFO

Title: acifluorfen_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467262
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1728.20677419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.8102 4.2431 -0.4454 31.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.5364 -167.4015 -146.2675 -21.5181 -12.4470 -2.0359

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Energies

Energy Value Units
SCF Done: -1728.20677419 Eh
Zero-point correction 0.182222 Eh
Thermal correction to Energy 0.202490 Eh
Thermal correction to Enthalpy 0.203434 Eh
Thermal correction to Gibbs Free Energy 0.128779 Eh
Sum of electronic and zero-point Energies -1728.024552 Eh
Sum of electronic and thermal Energies -1728.004284 Eh
Sum of electronic and thermal Enthalpies -1728.003340 Eh
Sum of electronic and thermal Free Energies -1728.077995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.8102 4.2431 -0.4454 31.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.5364 -167.4015 -146.2675 -21.5181 -12.4470 -2.0359

JOB |

Energies

Energy Value Units
SCF Done: -1728.20677419 Eh

Energy Value Units
HF -1728.2067742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.8102 4.2431 -0.4454 31.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.5364 -167.4015 -146.2675 -21.5181 -12.4470 -2.0359

JOB |

Energies

Energy Value Units
SCF Done: -1728.20677419 Eh

Energy Value Units
HF -1728.2067742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.8102 4.2431 -0.4454 31.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.5364 -167.4015 -146.2675 -21.5181 -12.4470 -2.0359

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1728.29684099 Eh

Energy Value Units
HF -1728.296841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.7524 4.1838 -0.4365 31.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9850 -166.1734 -145.7474 -21.6437 -12.5206 -1.9161

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