GENERAL INFO

Title: fentrazamide_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256857
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: -1506.51472486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 8.0518 1.0938 8.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6052 -155.2268 -160.9573 -10.5223 -4.0330 -7.7510

JOB |

Energies

Energy Value Units
SCF Done: -1506.51472486 Eh
Zero-point correction 0.355632 Eh
Thermal correction to Energy 0.377478 Eh
Thermal correction to Enthalpy 0.378423 Eh
Thermal correction to Gibbs Free Energy 0.301671 Eh
Sum of electronic and zero-point Energies -1506.159093 Eh
Sum of electronic and thermal Energies -1506.137246 Eh
Sum of electronic and thermal Enthalpies -1506.136302 Eh
Sum of electronic and thermal Free Energies -1506.213054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 8.0518 1.0938 8.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6052 -155.2268 -160.9573 -10.5223 -4.0330 -7.7510

JOB |

Energies

Energy Value Units
SCF Done: -1506.51472486 Eh

Energy Value Units
HF -1506.5147249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 8.0518 1.0938 8.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6052 -155.2268 -160.9573 -10.5223 -4.0330 -7.7510

JOB |

Energies

Energy Value Units
SCF Done: -1506.51472486 Eh

Energy Value Units
HF -1506.5147249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 8.0518 1.0938 8.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6052 -155.2268 -160.9573 -10.5223 -4.0330 -7.7510

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.58925079 Eh

Energy Value Units
HF -1506.5892508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5943 7.9507 1.0229 8.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5642 -154.9662 -160.2578 -10.2845 -3.8785 -7.5778

Report data Creative Commons License
This HTML file Creative Commons License