GENERAL INFO

Title: aminopyralid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378171
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1411.64107323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 6.4078 -1.2391 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6745 -57.4805 -87.4385 -8.7175 -5.7123 4.9541

JOB |

Energies

Energy Value Units
SCF Done: -1411.64107323 Eh
Zero-point correction 0.099627 Eh
Thermal correction to Energy 0.110789 Eh
Thermal correction to Enthalpy 0.111733 Eh
Thermal correction to Gibbs Free Energy 0.061368 Eh
Sum of electronic and zero-point Energies -1411.541447 Eh
Sum of electronic and thermal Energies -1411.530284 Eh
Sum of electronic and thermal Enthalpies -1411.529340 Eh
Sum of electronic and thermal Free Energies -1411.579706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 6.4078 -1.2391 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6745 -57.4805 -87.4385 -8.7175 -5.7123 4.9541

JOB |

Energies

Energy Value Units
SCF Done: -1411.64107323 Eh

Energy Value Units
HF -1411.6410732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 6.4078 -1.2390 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6744 -57.4805 -87.4385 -8.7175 -5.7123 4.9541

JOB |

Energies

Energy Value Units
SCF Done: -1411.64107323 Eh

Energy Value Units
HF -1411.6410732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 6.4078 -1.2390 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6744 -57.4805 -87.4385 -8.7175 -5.7123 4.9541

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1411.68561633 Eh

Energy Value Units
HF -1411.6856163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 6.3330 -1.2949 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5197 -57.3429 -86.8557 -8.5088 -5.6476 4.9869

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