GENERAL INFO

Title: Pyflubumide_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347815
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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: -1960.99775131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0536 5.7187 -1.8160 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0031 -207.7644 -218.5522 13.4053 18.4818 -13.6234

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Energies

Energy Value Units
SCF Done: -1960.99775131 Eh
Zero-point correction 0.536821 Eh
Thermal correction to Energy 0.575302 Eh
Thermal correction to Enthalpy 0.576246 Eh
Thermal correction to Gibbs Free Energy 0.464958 Eh
Sum of electronic and zero-point Energies -1960.460930 Eh
Sum of electronic and thermal Energies -1960.422449 Eh
Sum of electronic and thermal Enthalpies -1960.421505 Eh
Sum of electronic and thermal Free Energies -1960.532794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0536 5.7187 -1.8160 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0031 -207.7644 -218.5522 13.4053 18.4818 -13.6234

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Energies

Energy Value Units
SCF Done: -1960.99775131 Eh

Energy Value Units
HF -1960.9977513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0536 5.7187 -1.8160 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0031 -207.7644 -218.5522 13.4053 18.4818 -13.6235

JOB |

Energies

Energy Value Units
SCF Done: -1960.99775131 Eh

Energy Value Units
HF -1960.9977513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0536 5.7187 -1.8160 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0031 -207.7644 -218.5522 13.4053 18.4818 -13.6234

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.12625956 Eh

Energy Value Units
HF -1961.1262596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8930 5.7216 -1.6872 6.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4909 -207.4388 -218.0001 13.1394 18.1535 -13.3692

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