GENERAL INFO

Title: bifenox_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365482
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl2NO5
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: -1890.44319825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1337 -0.6516 -4.8310 7.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120

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Energies

Energy Value Units
SCF Done: -1890.44319825 Eh
Zero-point correction 0.209653 Eh
Thermal correction to Energy 0.229271 Eh
Thermal correction to Enthalpy 0.230215 Eh
Thermal correction to Gibbs Free Energy 0.158177 Eh
Sum of electronic and zero-point Energies -1890.233546 Eh
Sum of electronic and thermal Energies -1890.213927 Eh
Sum of electronic and thermal Enthalpies -1890.212983 Eh
Sum of electronic and thermal Free Energies -1890.285022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1337 -0.6516 -4.8310 7.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120

JOB |

Energies

Energy Value Units
SCF Done: -1890.44319825 Eh

Energy Value Units
HF -1890.4431982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1337 -0.6516 -4.8310 7.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120

JOB |

Energies

Energy Value Units
SCF Done: -1890.44319825 Eh

Energy Value Units
HF -1890.4431982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1337 -0.6516 -4.8310 7.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1890.52307331 Eh

Energy Value Units
HF -1890.5230733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0598 -0.6701 -4.8200 7.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4420 -151.4617 -133.6682 -12.1062 -13.1441 5.1425

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