GENERAL INFO

Title: fentrazamide_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369488
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
1.2778 5.0829 0.1496 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2411 -162.2840 -161.1559 -9.6863 2.3966 -4.1203

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Energies

Energy Value Units
SCF Done: -1506.51576357 Eh
Zero-point correction 0.356066 Eh
Thermal correction to Energy 0.377707 Eh
Thermal correction to Enthalpy 0.378652 Eh
Thermal correction to Gibbs Free Energy 0.303767 Eh
Sum of electronic and zero-point Energies -1506.159697 Eh
Sum of electronic and thermal Energies -1506.138056 Eh
Sum of electronic and thermal Enthalpies -1506.137112 Eh
Sum of electronic and thermal Free Energies -1506.211997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 5.0829 0.1496 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2411 -162.2840 -161.1559 -9.6863 2.3966 -4.1203

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
1.2778 5.0829 0.1496 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2412 -162.2840 -161.1559 -9.6863 2.3966 -4.1203

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
1.2778 5.0829 0.1496 5.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2412 -162.2840 -161.1559 -9.6863 2.3966 -4.1203

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1506.59025107 Eh

Energy Value Units
HF -1506.5902511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2694 5.0370 0.0943 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4713 -161.8417 -160.4811 -9.6600 2.2453 -3.9261

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