GENERAL INFO

Title: Pyflubumide_CONF139_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347818
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: -1960.99653898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3212 4.9806 7.4745 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3899 -231.2510 -203.2190 -14.0140 12.6723 -3.2555

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Energies

Energy Value Units
SCF Done: -1960.99653898 Eh
Zero-point correction 0.536599 Eh
Thermal correction to Energy 0.574961 Eh
Thermal correction to Enthalpy 0.575905 Eh
Thermal correction to Gibbs Free Energy 0.465474 Eh
Sum of electronic and zero-point Energies -1960.459940 Eh
Sum of electronic and thermal Energies -1960.421578 Eh
Sum of electronic and thermal Enthalpies -1960.420634 Eh
Sum of electronic and thermal Free Energies -1960.531065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3212 4.9806 7.4745 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3899 -231.2510 -203.2190 -14.0140 12.6723 -3.2555

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Energies

Energy Value Units
SCF Done: -1960.99653898 Eh

Energy Value Units
HF -1960.996539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3212 4.9806 7.4745 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3899 -231.2510 -203.2190 -14.0140 12.6723 -3.2555

JOB |

Energies

Energy Value Units
SCF Done: -1960.99653898 Eh

Energy Value Units
HF -1960.996539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3212 4.9806 7.4745 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3899 -231.2510 -203.2190 -14.0140 12.6723 -3.2555

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.12516208 Eh

Energy Value Units
HF -1961.1251621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1465 4.9139 7.3378 9.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5507 -230.4758 -202.8796 -13.4372 12.8690 -3.1066

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