GENERAL INFO

Title: halauxifen_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244885
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

JOB |

Energies

Energy Value Units
SCF Done: -1856.58413422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 4.0768 -1.6408 4.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5266 -114.9174 -138.8952 8.0679 -15.2116 7.3453

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Energies

Energy Value Units
SCF Done: -1856.58413422 Eh
Zero-point correction 0.203923 Eh
Thermal correction to Energy 0.223600 Eh
Thermal correction to Enthalpy 0.224544 Eh
Thermal correction to Gibbs Free Energy 0.153981 Eh
Sum of electronic and zero-point Energies -1856.380212 Eh
Sum of electronic and thermal Energies -1856.360534 Eh
Sum of electronic and thermal Enthalpies -1856.359590 Eh
Sum of electronic and thermal Free Energies -1856.430153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 4.0768 -1.6408 4.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5266 -114.9174 -138.8952 8.0679 -15.2116 7.3453

JOB |

Energies

Energy Value Units
SCF Done: -1856.58413422 Eh

Energy Value Units
HF -1856.5841342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 4.0768 -1.6408 4.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5266 -114.9174 -138.8952 8.0679 -15.2116 7.3453

JOB |

Energies

Energy Value Units
SCF Done: -1856.58413422 Eh

Energy Value Units
HF -1856.5841342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 4.0768 -1.6408 4.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5266 -114.9174 -138.8952 8.0679 -15.2116 7.3453

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1856.65938540 Eh

Energy Value Units
HF -1856.6593854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1466 4.2322 -1.7659 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3218 -114.7350 -138.2733 7.5587 -15.1944 7.1973

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