GENERAL INFO

Title: aminocyclopyrachlor_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378177
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H8ClN3O2
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: -1084.81074591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 3.7970 1.8274 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6408 -75.6731 -92.5873 -0.1560 -1.8792 -8.2343

JOB |

Energies

Energy Value Units
SCF Done: -1084.81074591 Eh
Zero-point correction 0.159059 Eh
Thermal correction to Energy 0.172383 Eh
Thermal correction to Enthalpy 0.173327 Eh
Thermal correction to Gibbs Free Energy 0.117387 Eh
Sum of electronic and zero-point Energies -1084.651687 Eh
Sum of electronic and thermal Energies -1084.638363 Eh
Sum of electronic and thermal Enthalpies -1084.637419 Eh
Sum of electronic and thermal Free Energies -1084.693359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 3.7970 1.8274 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6408 -75.6731 -92.5873 -0.1560 -1.8792 -8.2343

JOB |

Energies

Energy Value Units
SCF Done: -1084.81074591 Eh

Energy Value Units
HF -1084.8107459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 3.7970 1.8274 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6408 -75.6731 -92.5873 -0.1560 -1.8792 -8.2343

JOB |

Energies

Energy Value Units
SCF Done: -1084.81074591 Eh

Energy Value Units
HF -1084.8107459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 3.7970 1.8274 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6408 -75.6731 -92.5873 -0.1560 -1.8792 -8.2343

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.85988144 Eh

Energy Value Units
HF -1084.8598814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 3.8434 1.8822 4.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6360 -75.5339 -92.0423 -0.2098 -2.0220 -8.2201

Report data Creative Commons License
This HTML file Creative Commons License