GENERAL INFO

Title: fenpropidin_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432345
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: -797.740388974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0170 0.9048 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4635 -124.3612 -130.7257 0.8486 0.6839 -4.2644

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Energies

Energy Value Units
SCF Done: -797.740388974 Eh
Zero-point correction 0.463742 Eh
Thermal correction to Energy 0.484417 Eh
Thermal correction to Enthalpy 0.485361 Eh
Thermal correction to Gibbs Free Energy 0.412977 Eh
Sum of electronic and zero-point Energies -797.276647 Eh
Sum of electronic and thermal Energies -797.255972 Eh
Sum of electronic and thermal Enthalpies -797.255028 Eh
Sum of electronic and thermal Free Energies -797.327412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0170 0.9048 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4635 -124.3612 -130.7257 0.8486 0.6839 -4.2644

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Energies

Energy Value Units
SCF Done: -797.740388974 Eh

Energy Value Units
HF -797.740389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0170 0.9048 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4635 -124.3612 -130.7257 0.8486 0.6839 -4.2644

JOB |

Energies

Energy Value Units
SCF Done: -797.740388974 Eh

Energy Value Units
HF -797.740389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.0170 0.9048 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4635 -124.3612 -130.7257 0.8486 0.6839 -4.2644

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -797.789831220 Eh

Energy Value Units
HF -797.7898312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 -0.0109 0.8634 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6966 -124.5086 -130.4967 0.7944 0.6287 -4.1108

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