GENERAL INFO

Title: fenpropidin_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432341
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: -797.727010210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 -0.0335 1.2335 1.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4667 -123.9094 -131.1388 0.9847 1.7150 -4.3596

JOB |

Energies

Energy Value Units
SCF Done: -797.727010210 Eh
Zero-point correction 0.464018 Eh
Thermal correction to Energy 0.484573 Eh
Thermal correction to Enthalpy 0.485518 Eh
Thermal correction to Gibbs Free Energy 0.414026 Eh
Sum of electronic and zero-point Energies -797.262992 Eh
Sum of electronic and thermal Energies -797.242437 Eh
Sum of electronic and thermal Enthalpies -797.241493 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
0.5229 -0.0335 1.2335 1.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4667 -123.9094 -131.1388 0.9847 1.7150 -4.3596

JOB |

Energies

Energy Value Units
SCF Done: -797.727010210 Eh

Energy Value Units
HF -797.7270102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 -0.0335 1.2335 1.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4667 -123.9094 -131.1388 0.9847 1.7150 -4.3596

JOB |

Energies

Energy Value Units
SCF Done: -797.727010210 Eh

Energy Value Units
HF -797.7270102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 -0.0335 1.2335 1.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4667 -123.9094 -131.1388 0.9847 1.7150 -4.3596

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.776351228 Eh

Energy Value Units
HF -797.7763512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 -0.0603 1.1815 1.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7184 -124.0709 -130.8923 0.9234 1.6161 -4.2272

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