GENERAL INFO

Title: fenpropidin_CONF241_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466097
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -798.113566302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9237 -7.4105 3.3966 23.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5322 -98.9427 -119.8440 -42.3922 0.3778 -7.6778

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Energies

Energy Value Units
SCF Done: -798.113566302 Eh
Zero-point correction 0.471512 Eh
Thermal correction to Energy 0.494483 Eh
Thermal correction to Enthalpy 0.495427 Eh
Thermal correction to Gibbs Free Energy 0.416910 Eh
Sum of electronic and zero-point Energies -797.642054 Eh
Sum of electronic and thermal Energies -797.619084 Eh
Sum of electronic and thermal Enthalpies -797.618139 Eh
Sum of electronic and thermal Free Energies -797.696656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9237 -7.4105 3.3966 23.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5322 -98.9427 -119.8440 -42.3922 0.3778 -7.6778

JOB |

Energies

Energy Value Units
SCF Done: -798.113566302 Eh

Energy Value Units
HF -798.1135663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9237 -7.4105 3.3966 23.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5322 -98.9427 -119.8440 -42.3922 0.3778 -7.6778

JOB |

Energies

Energy Value Units
SCF Done: -798.113566302 Eh

Energy Value Units
HF -798.1135663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9237 -7.4105 3.3966 23.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5322 -98.9427 -119.8440 -42.3922 0.3778 -7.6778

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -798.163733211 Eh

Energy Value Units
HF -798.1637332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8314 -7.3890 3.3458 23.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8804 -99.0696 -119.4806 -42.1522 0.7105 -7.6393

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