GENERAL INFO

Title: aminocyclopyrachlor_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378174
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1084.81033071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 4.1221 2.2931 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4783 -76.1654 -92.3632 0.3847 -2.3144 -7.0368

JOB |

Energies

Energy Value Units
SCF Done: -1084.81033071 Eh
Zero-point correction 0.158952 Eh
Thermal correction to Energy 0.172212 Eh
Thermal correction to Enthalpy 0.173157 Eh
Thermal correction to Gibbs Free Energy 0.117636 Eh
Sum of electronic and zero-point Energies -1084.651379 Eh
Sum of electronic and thermal Energies -1084.638118 Eh
Sum of electronic and thermal Enthalpies -1084.637174 Eh
Sum of electronic and thermal Free Energies -1084.692695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 4.1221 2.2931 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4783 -76.1654 -92.3632 0.3847 -2.3144 -7.0368

JOB |

Energies

Energy Value Units
SCF Done: -1084.81033071 Eh

Energy Value Units
HF -1084.8103307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 4.1221 2.2931 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4783 -76.1654 -92.3632 0.3847 -2.3144 -7.0368

JOB |

Energies

Energy Value Units
SCF Done: -1084.81033071 Eh

Energy Value Units
HF -1084.8103307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 4.1221 2.2931 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4783 -76.1654 -92.3632 0.3847 -2.3144 -7.0368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.85921892 Eh

Energy Value Units
HF -1084.8592189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6657 4.1748 2.3311 5.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4420 -75.9899 -91.8368 0.3378 -2.4321 -7.0987

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