GENERAL INFO

Title: Novaluron_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H9ClF8N2O4
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: -2323.24237052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4928 -0.5810 1.5343 10.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0163 -197.3563 -194.0104 -6.6791 -1.9771 -0.5505

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Energies

Energy Value Units
SCF Done: -2323.24237052 Eh
Zero-point correction 0.254215 Eh
Thermal correction to Energy 0.282427 Eh
Thermal correction to Enthalpy 0.283371 Eh
Thermal correction to Gibbs Free Energy 0.189824 Eh
Sum of electronic and zero-point Energies -2322.988155 Eh
Sum of electronic and thermal Energies -2322.959944 Eh
Sum of electronic and thermal Enthalpies -2322.959000 Eh
Sum of electronic and thermal Free Energies -2323.052546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4928 -0.5810 1.5343 10.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0163 -197.3563 -194.0104 -6.6791 -1.9771 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -2323.24237052 Eh

Energy Value Units
HF -2323.2423705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4928 -0.5810 1.5343 10.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0163 -197.3563 -194.0104 -6.6791 -1.9771 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -2323.24237052 Eh

Energy Value Units
HF -2323.2423705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4928 -0.5810 1.5343 10.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0163 -197.3563 -194.0104 -6.6791 -1.9771 -0.5505

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2323.37446108 Eh

Energy Value Units
HF -2323.3744611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2349 -0.6806 1.5457 10.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5086 -196.0704 -192.4435 -6.1236 -1.9675 -0.2328

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