GENERAL INFO

Title: acifluorfen_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365507
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
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

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: -1728.65583262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4078 2.2696 0.5306 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1473 -149.1054 -141.7249 16.7641 -14.3136 -7.0974

JOB |

Energies

Energy Value Units
SCF Done: -1728.65583262 Eh
Zero-point correction 0.195174 Eh
Thermal correction to Energy 0.215625 Eh
Thermal correction to Enthalpy 0.216569 Eh
Thermal correction to Gibbs Free Energy 0.141531 Eh
Sum of electronic and zero-point Energies -1728.460659 Eh
Sum of electronic and thermal Energies -1728.440208 Eh
Sum of electronic and thermal Enthalpies -1728.439264 Eh
Sum of electronic and thermal Free Energies -1728.514302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4078 2.2696 0.5306 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1473 -149.1054 -141.7249 16.7641 -14.3136 -7.0974

JOB |

Energies

Energy Value Units
SCF Done: -1728.65583262 Eh

Energy Value Units
HF -1728.6558326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4078 2.2696 0.5306 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1473 -149.1054 -141.7249 16.7641 -14.3136 -7.0974

JOB |

Energies

Energy Value Units
SCF Done: -1728.65583262 Eh

Energy Value Units
HF -1728.6558326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4078 2.2696 0.5306 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1473 -149.1054 -141.7249 16.7641 -14.3136 -7.0974

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1728.74763418 Eh

Energy Value Units
HF -1728.7476342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4299 2.2690 0.4787 5.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3647 -148.0598 -141.0835 16.1960 -14.4557 -6.9304

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