GENERAL INFO

Title: ioxynil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375992
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H3I2NO
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: -421.403796887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 -5.6628 0.0001 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003

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Energies

Energy Value Units
SCF Done: -421.403796887 Eh
Zero-point correction 0.081500 Eh
Thermal correction to Energy 0.092053 Eh
Thermal correction to Enthalpy 0.092997 Eh
Thermal correction to Gibbs Free Energy 0.041646 Eh
Sum of electronic and zero-point Energies -421.322297 Eh
Sum of electronic and thermal Energies -421.311744 Eh
Sum of electronic and thermal Enthalpies -421.310800 Eh
Sum of electronic and thermal Free Energies -421.362150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 -5.6628 0.0001 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -421.403796887 Eh

Energy Value Units
HF -421.4037969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 -5.6628 0.0001 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -421.403796887 Eh

Energy Value Units
HF -421.4037969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2863 -5.6628 0.0001 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -421.437530583 Eh

Energy Value Units
HF -421.4375306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2461 -5.8321 0.0001 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3964 -124.4704 -94.1434 -4.3378 0.0002 0.0003

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