GENERAL INFO

Title: aminocyclopyrachlor_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378176
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: -1084.81047904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 -3.0646 -1.8049 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3199 -68.3121 -92.2727 -5.8998 -5.5853 -4.9133

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Energies

Energy Value Units
SCF Done: -1084.81047904 Eh
Zero-point correction 0.158451 Eh
Thermal correction to Energy 0.171098 Eh
Thermal correction to Enthalpy 0.172042 Eh
Thermal correction to Gibbs Free Energy 0.117612 Eh
Sum of electronic and zero-point Energies -1084.652028 Eh
Sum of electronic and thermal Energies -1084.639381 Eh
Sum of electronic and thermal Enthalpies -1084.638437 Eh
Sum of electronic and thermal Free Energies -1084.692867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 -3.0646 -1.8049 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3199 -68.3121 -92.2727 -5.8998 -5.5853 -4.9133

JOB |

Energies

Energy Value Units
SCF Done: -1084.81047904 Eh

Energy Value Units
HF -1084.810479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 -3.0646 -1.8049 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3199 -68.3121 -92.2727 -5.8998 -5.5853 -4.9133

JOB |

Energies

Energy Value Units
SCF Done: -1084.81047904 Eh

Energy Value Units
HF -1084.810479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 -3.0646 -1.8049 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3199 -68.3121 -92.2727 -5.8998 -5.5853 -4.9133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.85938849 Eh

Energy Value Units
HF -1084.8593885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5635 -3.0824 -1.8393 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3248 -68.1031 -91.7729 -5.9369 -5.4924 -4.9960

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