GENERAL INFO

Title: fenpropidin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432346
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

JOB |

Energies

Energy Value Units
SCF Done: -797.739905150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 0.5256 0.4104 0.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1411 -129.9677 -124.2935 3.7220 1.5536 -3.2214

JOB |

Energies

Energy Value Units
SCF Done: -797.739905150 Eh
Zero-point correction 0.463699 Eh
Thermal correction to Energy 0.484255 Eh
Thermal correction to Enthalpy 0.485199 Eh
Thermal correction to Gibbs Free Energy 0.414008 Eh
Sum of electronic and zero-point Energies -797.276206 Eh
Sum of electronic and thermal Energies -797.255651 Eh
Sum of electronic and thermal Enthalpies -797.254706 Eh
Sum of electronic and thermal Free Energies -797.325897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 0.5256 0.4104 0.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1411 -129.9677 -124.2935 3.7220 1.5536 -3.2214

JOB |

Energies

Energy Value Units
SCF Done: -797.739905150 Eh

Energy Value Units
HF -797.7399051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 0.5256 0.4104 0.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1411 -129.9677 -124.2935 3.7220 1.5536 -3.2214

JOB |

Energies

Energy Value Units
SCF Done: -797.739905150 Eh

Energy Value Units
HF -797.7399051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 0.5256 0.4104 0.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1411 -129.9677 -124.2935 3.7220 1.5536 -3.2214

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.789451701 Eh

Energy Value Units
HF -797.7894517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6028 0.5086 0.4016 0.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3228 -129.8180 -124.3563 3.5794 1.4624 -3.0800

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