GENERAL INFO

Title: fenpropidin_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432344
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H31N
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: -797.740388966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0171 0.9047 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4637 -124.3605 -130.7265 0.8484 0.6830 -4.2637

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Energies

Energy Value Units
SCF Done: -797.740388966 Eh
Zero-point correction 0.463742 Eh
Thermal correction to Energy 0.484418 Eh
Thermal correction to Enthalpy 0.485362 Eh
Thermal correction to Gibbs Free Energy 0.412972 Eh
Sum of electronic and zero-point Energies -797.276647 Eh
Sum of electronic and thermal Energies -797.255971 Eh
Sum of electronic and thermal Enthalpies -797.255027 Eh
Sum of electronic and thermal Free Energies -797.327417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0171 0.9047 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4637 -124.3606 -130.7266 0.8484 0.6830 -4.2637

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Energies

Energy Value Units
SCF Done: -797.740388966 Eh

Energy Value Units
HF -797.740389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0171 0.9047 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4637 -124.3605 -130.7265 0.8483 0.6830 -4.2637

JOB |

Energies

Energy Value Units
SCF Done: -797.740388966 Eh

Energy Value Units
HF -797.740389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0171 0.9047 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4637 -124.3605 -130.7265 0.8483 0.6830 -4.2637

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -797.789831500 Eh

Energy Value Units
HF -797.7898315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5644 -0.0109 0.8633 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6968 -124.5079 -130.4974 0.7942 0.6277 -4.1101

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