GENERAL INFO

Title: halauxifen_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244884
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1856.58382568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 5.9074 -4.9057 7.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2576 -110.3535 -144.2617 1.1984 1.2755 4.8909

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Energies

Energy Value Units
SCF Done: -1856.58382568 Eh
Zero-point correction 0.203865 Eh
Thermal correction to Energy 0.223650 Eh
Thermal correction to Enthalpy 0.224594 Eh
Thermal correction to Gibbs Free Energy 0.153233 Eh
Sum of electronic and zero-point Energies -1856.379961 Eh
Sum of electronic and thermal Energies -1856.360176 Eh
Sum of electronic and thermal Enthalpies -1856.359232 Eh
Sum of electronic and thermal Free Energies -1856.430592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 5.9074 -4.9057 7.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2577 -110.3535 -144.2617 1.1983 1.2755 4.8909

JOB |

Energies

Energy Value Units
SCF Done: -1856.58382568 Eh

Energy Value Units
HF -1856.5838257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 5.9074 -4.9057 7.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2576 -110.3535 -144.2617 1.1983 1.2755 4.8909

JOB |

Energies

Energy Value Units
SCF Done: -1856.58382568 Eh

Energy Value Units
HF -1856.5838257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 5.9074 -4.9057 7.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2576 -110.3535 -144.2617 1.1983 1.2755 4.8909

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1856.65911092 Eh

Energy Value Units
HF -1856.6591109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6381 5.9656 -4.7823 7.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1942 -110.4997 -143.2524 1.2072 0.2287 4.9877

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