GENERAL INFO

Title: halauxifen_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378101
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2FN2O3
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: -1856.58259888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -2.8047 -1.5231 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5159 -108.1939 -136.2936 10.2612 19.3313 -1.6627

JOB |

Energies

Energy Value Units
SCF Done: -1856.58259888 Eh
Zero-point correction 0.203566 Eh
Thermal correction to Energy 0.223298 Eh
Thermal correction to Enthalpy 0.224243 Eh
Thermal correction to Gibbs Free Energy 0.153081 Eh
Sum of electronic and zero-point Energies -1856.379033 Eh
Sum of electronic and thermal Energies -1856.359301 Eh
Sum of electronic and thermal Enthalpies -1856.358356 Eh
Sum of electronic and thermal Free Energies -1856.429518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -2.8047 -1.5231 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5159 -108.1939 -136.2936 10.2612 19.3313 -1.6627

JOB |

Energies

Energy Value Units
SCF Done: -1856.58259888 Eh

Energy Value Units
HF -1856.5825989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -2.8047 -1.5231 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5159 -108.1939 -136.2936 10.2612 19.3313 -1.6627

JOB |

Energies

Energy Value Units
SCF Done: -1856.58259888 Eh

Energy Value Units
HF -1856.5825989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -2.8047 -1.5231 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5159 -108.1939 -136.2936 10.2612 19.3313 -1.6627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65735313 Eh

Energy Value Units
HF -1856.6573531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 -2.9444 -1.6184 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5291 -107.8305 -135.7530 9.6688 19.0963 -1.6248

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