GENERAL INFO

Title: fentrazamide_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20ClN5O2
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: -1506.51633306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 4.9687 1.6867 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165

JOB |

Energies

Energy Value Units
SCF Done: -1506.51633306 Eh
Zero-point correction 0.356090 Eh
Thermal correction to Energy 0.377776 Eh
Thermal correction to Enthalpy 0.378720 Eh
Thermal correction to Gibbs Free Energy 0.303686 Eh
Sum of electronic and zero-point Energies -1506.160243 Eh
Sum of electronic and thermal Energies -1506.138558 Eh
Sum of electronic and thermal Enthalpies -1506.137613 Eh
Sum of electronic and thermal Free Energies -1506.212647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 4.9687 1.6867 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165

JOB |

Energies

Energy Value Units
SCF Done: -1506.51633306 Eh

Energy Value Units
HF -1506.5163331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 4.9687 1.6867 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165

JOB |

Energies

Energy Value Units
SCF Done: -1506.51633306 Eh

Energy Value Units
HF -1506.5163331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 4.9687 1.6867 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.59086607 Eh

Energy Value Units
HF -1506.5908661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3353 4.9271 1.6071 5.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8812 -160.9298 -160.6312 8.6539 -4.7141 -7.5950

Report data Creative Commons License
This HTML file Creative Commons License