GENERAL INFO

Title: fentrazamide_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369491
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: -1506.51519014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 5.4944 -0.2894 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6018 -162.5385 -162.3696 -7.9925 -0.8148 -5.0184

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Energies

Energy Value Units
SCF Done: -1506.51519014 Eh
Zero-point correction 0.355730 Eh
Thermal correction to Energy 0.377563 Eh
Thermal correction to Enthalpy 0.378507 Eh
Thermal correction to Gibbs Free Energy 0.302084 Eh
Sum of electronic and zero-point Energies -1506.159460 Eh
Sum of electronic and thermal Energies -1506.137627 Eh
Sum of electronic and thermal Enthalpies -1506.136683 Eh
Sum of electronic and thermal Free Energies -1506.213106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 5.4944 -0.2894 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6018 -162.5385 -162.3696 -7.9925 -0.8148 -5.0184

JOB |

Energies

Energy Value Units
SCF Done: -1506.51519014 Eh

Energy Value Units
HF -1506.5151901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 5.4944 -0.2894 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6018 -162.5385 -162.3696 -7.9925 -0.8148 -5.0184

JOB |

Energies

Energy Value Units
SCF Done: -1506.51519014 Eh

Energy Value Units
HF -1506.5151901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 5.4944 -0.2894 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6018 -162.5385 -162.3696 -7.9925 -0.8148 -5.0184

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1506.58959533 Eh

Energy Value Units
HF -1506.5895953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5801 5.4841 -0.2158 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8005 -162.1803 -161.6669 -7.9148 -0.7551 -4.9588

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