GENERAL INFO

Title: aminocyclopyrachlor_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378175
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: -1084.81061130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 3.2623 -1.9083 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941

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Energies

Energy Value Units
SCF Done: -1084.81061130 Eh
Zero-point correction 0.158630 Eh
Thermal correction to Energy 0.172055 Eh
Thermal correction to Enthalpy 0.172999 Eh
Thermal correction to Gibbs Free Energy 0.116653 Eh
Sum of electronic and zero-point Energies -1084.651981 Eh
Sum of electronic and thermal Energies -1084.638557 Eh
Sum of electronic and thermal Enthalpies -1084.637613 Eh
Sum of electronic and thermal Free Energies -1084.693959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 3.2623 -1.9083 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1084.81061130 Eh

Energy Value Units
HF -1084.8106113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 3.2623 -1.9083 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1084.81061130 Eh

Energy Value Units
HF -1084.8106113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 3.2623 -1.9083 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1084.85950689 Eh

Energy Value Units
HF -1084.8595069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9683 3.2349 -1.9428 4.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1991 -67.5035 -91.9340 -1.1296 -7.4322 2.6245

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