GENERAL INFO

Title: fenpropidin_CONF241_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466096
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H32N
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: 1 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

JOB |

Energies

Energy Value Units
SCF Done: -798.116235781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.0465 -7.2107 3.0647 22.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6609 -97.5658 -119.0292 -42.7121 1.2614 -7.6766

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Energies

Energy Value Units
SCF Done: -798.116235781 Eh
Zero-point correction 0.471816 Eh
Thermal correction to Energy 0.494595 Eh
Thermal correction to Enthalpy 0.495539 Eh
Thermal correction to Gibbs Free Energy 0.418071 Eh
Sum of electronic and zero-point Energies -797.644420 Eh
Sum of electronic and thermal Energies -797.621641 Eh
Sum of electronic and thermal Enthalpies -797.620697 Eh
Sum of electronic and thermal Free Energies -797.698165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.0465 -7.2107 3.0647 22.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6609 -97.5658 -119.0293 -42.7121 1.2614 -7.6766

JOB |

Energies

Energy Value Units
SCF Done: -798.116235781 Eh

Energy Value Units
HF -798.1162358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.0465 -7.2107 3.0647 22.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6609 -97.5657 -119.0292 -42.7121 1.2614 -7.6766

JOB |

Energies

Energy Value Units
SCF Done: -798.116235781 Eh

Energy Value Units
HF -798.1162358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.0465 -7.2107 3.0647 22.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6609 -97.5657 -119.0292 -42.7121 1.2614 -7.6766

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -798.166542654 Eh

Energy Value Units
HF -798.1665427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9412 -7.1888 3.0167 22.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9884 -97.6666 -118.6546 -42.4309 1.5626 -7.6506

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