GENERAL INFO

Title: Novaluron_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344261
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

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Energies

Energy Value Units
SCF Done: -2323.24169727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4858 -1.7979 1.0449 9.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7621 -199.7171 -188.0593 -1.4003 -5.3113 0.0906

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Energies

Energy Value Units
SCF Done: -2323.24169727 Eh
Zero-point correction 0.254440 Eh
Thermal correction to Energy 0.282633 Eh
Thermal correction to Enthalpy 0.283577 Eh
Thermal correction to Gibbs Free Energy 0.190261 Eh
Sum of electronic and zero-point Energies -2322.987257 Eh
Sum of electronic and thermal Energies -2322.959064 Eh
Sum of electronic and thermal Enthalpies -2322.958120 Eh
Sum of electronic and thermal Free Energies -2323.051437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4858 -1.7979 1.0449 9.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7621 -199.7171 -188.0593 -1.4003 -5.3113 0.0906

JOB |

Energies

Energy Value Units
SCF Done: -2323.24169727 Eh

Energy Value Units
HF -2323.2416973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4858 -1.7979 1.0449 9.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7621 -199.7171 -188.0593 -1.4003 -5.3113 0.0906

JOB |

Energies

Energy Value Units
SCF Done: -2323.24169727 Eh

Energy Value Units
HF -2323.2416973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4858 -1.7979 1.0449 9.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7621 -199.7171 -188.0593 -1.4003 -5.3113 0.0906

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2323.37381893 Eh

Energy Value Units
HF -2323.3738189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2523 -1.7441 0.9685 9.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5956 -198.4714 -186.6382 -1.3831 -4.7676 -0.2023

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