GENERAL INFO

Title: fenpropidin_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432338
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -797.726633405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7858 -0.7852 0.4782 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3147 -126.9969 -122.4430 -2.9601 -3.5335 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -797.726633405 Eh
Zero-point correction 0.464061 Eh
Thermal correction to Energy 0.484633 Eh
Thermal correction to Enthalpy 0.485578 Eh
Thermal correction to Gibbs Free Energy 0.413649 Eh
Sum of electronic and zero-point Energies -797.262572 Eh
Sum of electronic and thermal Energies -797.242000 Eh
Sum of electronic and thermal Enthalpies -797.241056 Eh
Sum of electronic and thermal Free Energies -797.312985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7858 -0.7852 0.4782 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3147 -126.9969 -122.4430 -2.9601 -3.5335 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -797.726633405 Eh

Energy Value Units
HF -797.7266334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7858 -0.7852 0.4782 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3147 -126.9969 -122.4430 -2.9601 -3.5335 0.9707

JOB |

Energies

Energy Value Units
SCF Done: -797.726633405 Eh

Energy Value Units
HF -797.7266334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7858 -0.7852 0.4782 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3147 -126.9969 -122.4430 -2.9601 -3.5335 0.9707

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.775975026 Eh

Energy Value Units
HF -797.775975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7653 -0.7691 0.4439 1.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0669 -126.9282 -122.5780 -2.8410 -3.3760 0.9115

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