GENERAL INFO

Title: fenpropidin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432347
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: -797.739834165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 0.7715 -0.2153 1.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3590 -132.3192 -122.6663 -3.9152 0.1575 0.9309

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Energies

Energy Value Units
SCF Done: -797.739834165 Eh
Zero-point correction 0.463626 Eh
Thermal correction to Energy 0.484157 Eh
Thermal correction to Enthalpy 0.485101 Eh
Thermal correction to Gibbs Free Energy 0.414759 Eh
Sum of electronic and zero-point Energies -797.276208 Eh
Sum of electronic and thermal Energies -797.255677 Eh
Sum of electronic and thermal Enthalpies -797.254733 Eh
Sum of electronic and thermal Free Energies -797.325075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 0.7715 -0.2153 1.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3590 -132.3192 -122.6663 -3.9152 0.1575 0.9309

JOB |

Energies

Energy Value Units
SCF Done: -797.739834165 Eh

Energy Value Units
HF -797.7398342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 0.7715 -0.2153 1.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3590 -132.3192 -122.6663 -3.9152 0.1575 0.9309

JOB |

Energies

Energy Value Units
SCF Done: -797.739834165 Eh

Energy Value Units
HF -797.7398342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 0.7715 -0.2153 1.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3590 -132.3192 -122.6663 -3.9152 0.1575 0.9309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -797.789459141 Eh

Energy Value Units
HF -797.7894591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 0.7469 -0.2275 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5057 -132.0678 -122.7969 -3.7545 0.1410 0.9030

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