GENERAL INFO

Title: zoxamide_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273656
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16Cl3NO2
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: -2129.29430470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 5.0874 8.0285 9.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6087 -145.1875 -143.6160 -5.5174 -25.6680 1.2816

JOB |

Energies

Energy Value Units
SCF Done: -2129.29430470 Eh
Zero-point correction 0.276464 Eh
Thermal correction to Energy 0.297772 Eh
Thermal correction to Enthalpy 0.298716 Eh
Thermal correction to Gibbs Free Energy 0.224106 Eh
Sum of electronic and zero-point Energies -2129.017840 Eh
Sum of electronic and thermal Energies -2128.996533 Eh
Sum of electronic and thermal Enthalpies -2128.995589 Eh
Sum of electronic and thermal Free Energies -2129.070199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 5.0874 8.0285 9.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6087 -145.1875 -143.6160 -5.5174 -25.6680 1.2816

JOB |

Energies

Energy Value Units
SCF Done: -2129.29430470 Eh

Energy Value Units
HF -2129.2943047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 5.0874 8.0285 9.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6087 -145.1875 -143.6160 -5.5174 -25.6680 1.2816

JOB |

Energies

Energy Value Units
SCF Done: -2129.29430470 Eh

Energy Value Units
HF -2129.2943047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 5.0874 8.0285 9.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6087 -145.1875 -143.6160 -5.5174 -25.6680 1.2816

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.35717146 Eh

Energy Value Units
HF -2129.3571715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4770 5.0604 7.9251 9.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5879 -144.9476 -142.9963 -5.3897 -25.3218 1.3664

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