GENERAL INFO

Title: fentrazamide_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369487
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: -1506.51576357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2746 5.0827 -0.1462 5.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2205 -162.2644 -161.1750 -9.6746 -2.3928 4.1055

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Energies

Energy Value Units
SCF Done: -1506.51576357 Eh
Zero-point correction 0.356058 Eh
Thermal correction to Energy 0.377702 Eh
Thermal correction to Enthalpy 0.378647 Eh
Thermal correction to Gibbs Free Energy 0.303741 Eh
Sum of electronic and zero-point Energies -1506.159706 Eh
Sum of electronic and thermal Energies -1506.138061 Eh
Sum of electronic and thermal Enthalpies -1506.137117 Eh
Sum of electronic and thermal Free Energies -1506.212023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2746 5.0827 -0.1462 5.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2205 -162.2644 -161.1750 -9.6746 -2.3928 4.1055

JOB |

Energies

Energy Value Units
SCF Done: -1506.51576357 Eh

Energy Value Units
HF -1506.5157636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2746 5.0828 -0.1462 5.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2205 -162.2644 -161.1750 -9.6746 -2.3928 4.1055

JOB |

Energies

Energy Value Units
SCF Done: -1506.51576357 Eh

Energy Value Units
HF -1506.5157636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2746 5.0828 -0.1462 5.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2205 -162.2644 -161.1750 -9.6746 -2.3928 4.1055

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1506.59025042 Eh

Energy Value Units
HF -1506.5902504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2662 5.0370 -0.0909 5.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4502 -161.8225 -160.4998 -9.6482 -2.2414 3.9116

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