GENERAL INFO

Title: fenpropidin_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432340
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: -797.726678307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -0.9719 -0.4203 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7262 -128.0433 -121.3569 -1.1505 0.1159 -1.0572

JOB |

Energies

Energy Value Units
SCF Done: -797.726678307 Eh
Zero-point correction 0.463960 Eh
Thermal correction to Energy 0.484566 Eh
Thermal correction to Enthalpy 0.485510 Eh
Thermal correction to Gibbs Free Energy 0.413616 Eh
Sum of electronic and zero-point Energies -797.262718 Eh
Sum of electronic and thermal Energies -797.242113 Eh
Sum of electronic and thermal Enthalpies -797.241168 Eh
Sum of electronic and thermal Free Energies -797.313063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -0.9719 -0.4203 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7262 -128.0433 -121.3569 -1.1505 0.1159 -1.0572

JOB |

Energies

Energy Value Units
SCF Done: -797.726678307 Eh

Energy Value Units
HF -797.7266783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -0.9719 -0.4203 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7262 -128.0433 -121.3569 -1.1505 0.1159 -1.0572

JOB |

Energies

Energy Value Units
SCF Done: -797.726678307 Eh

Energy Value Units
HF -797.7266783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -0.9719 -0.4203 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7262 -128.0433 -121.3569 -1.1505 0.1159 -1.0572

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.775990093 Eh

Energy Value Units
HF -797.7759901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 -0.9383 -0.4184 1.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4329 -127.9152 -121.5642 -1.1447 0.0920 -0.9914

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