GENERAL INFO

Title: aminopyralid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378172
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
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: -1411.63967631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 5.9893 -1.1138 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7749 -58.0507 -87.2062 -8.0859 -5.3177 4.5327

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Energies

Energy Value Units
SCF Done: -1411.63967631 Eh
Zero-point correction 0.099651 Eh
Thermal correction to Energy 0.110876 Eh
Thermal correction to Enthalpy 0.111820 Eh
Thermal correction to Gibbs Free Energy 0.061080 Eh
Sum of electronic and zero-point Energies -1411.540025 Eh
Sum of electronic and thermal Energies -1411.528801 Eh
Sum of electronic and thermal Enthalpies -1411.527856 Eh
Sum of electronic and thermal Free Energies -1411.578596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 5.9893 -1.1138 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7749 -58.0507 -87.2061 -8.0859 -5.3177 4.5327

JOB |

Energies

Energy Value Units
SCF Done: -1411.63967631 Eh

Energy Value Units
HF -1411.6396763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 5.9893 -1.1138 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7749 -58.0507 -87.2062 -8.0859 -5.3177 4.5327

JOB |

Energies

Energy Value Units
SCF Done: -1411.63967631 Eh

Energy Value Units
HF -1411.6396763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 5.9893 -1.1138 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7749 -58.0507 -87.2062 -8.0859 -5.3177 4.5327

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1411.68453530 Eh

Energy Value Units
HF -1411.6845353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0788 5.9005 -1.1608 6.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6041 -57.9559 -86.6224 -7.8522 -5.2324 4.5674

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