GENERAL INFO

Title: diclomezine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402585
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8Cl2N2O
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: -1529.35622430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3131 -1.8615 0.9572 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7748 -103.5277 -106.8311 1.8645 -1.5162 -3.7378

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Energies

Energy Value Units
SCF Done: -1529.35622430 Eh
Zero-point correction 0.170310 Eh
Thermal correction to Energy 0.184164 Eh
Thermal correction to Enthalpy 0.185108 Eh
Thermal correction to Gibbs Free Energy 0.128373 Eh
Sum of electronic and zero-point Energies -1529.185914 Eh
Sum of electronic and thermal Energies -1529.172061 Eh
Sum of electronic and thermal Enthalpies -1529.171116 Eh
Sum of electronic and thermal Free Energies -1529.227851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3131 -1.8615 0.9572 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7748 -103.5277 -106.8311 1.8645 -1.5163 -3.7378

JOB |

Energies

Energy Value Units
SCF Done: -1529.35622430 Eh

Energy Value Units
HF -1529.3562243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3131 -1.8615 0.9572 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7748 -103.5277 -106.8311 1.8645 -1.5162 -3.7378

JOB |

Energies

Energy Value Units
SCF Done: -1529.35622430 Eh

Energy Value Units
HF -1529.3562243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3131 -1.8615 0.9572 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7748 -103.5277 -106.8311 1.8645 -1.5162 -3.7378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.40857856 Eh

Energy Value Units
HF -1529.4085786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2765 -1.8072 0.9382 4.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4419 -103.4236 -106.2707 1.8144 -1.4833 -3.7229

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