GENERAL INFO

Title: halauxifen_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244880
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: -1856.58227678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1909 4.1094 -1.9731 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5700 -114.9619 -138.7270 9.5028 -15.7688 7.4639

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Energies

Energy Value Units
SCF Done: -1856.58227678 Eh
Zero-point correction 0.203580 Eh
Thermal correction to Energy 0.223343 Eh
Thermal correction to Enthalpy 0.224287 Eh
Thermal correction to Gibbs Free Energy 0.152874 Eh
Sum of electronic and zero-point Energies -1856.378697 Eh
Sum of electronic and thermal Energies -1856.358934 Eh
Sum of electronic and thermal Enthalpies -1856.357990 Eh
Sum of electronic and thermal Free Energies -1856.429403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1909 4.1094 -1.9731 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5700 -114.9619 -138.7270 9.5028 -15.7688 7.4640

JOB |

Energies

Energy Value Units
SCF Done: -1856.58227678 Eh

Energy Value Units
HF -1856.5822768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1909 4.1094 -1.9731 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5700 -114.9619 -138.7270 9.5028 -15.7688 7.4640

JOB |

Energies

Energy Value Units
SCF Done: -1856.58227678 Eh

Energy Value Units
HF -1856.5822768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1909 4.1094 -1.9731 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5700 -114.9619 -138.7270 9.5028 -15.7688 7.4640

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1856.65702266 Eh

Energy Value Units
HF -1856.6570227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1632 4.2827 -2.0980 5.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3475 -114.7083 -138.1287 8.9513 -15.8026 7.3376

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