GENERAL INFO

Title: zoxamide_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397199
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: -2129.29487686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 10.7164 -1.5394 11.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5787 -148.8170 -141.9203 25.2707 -5.5990 -1.2783

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Energies

Energy Value Units
SCF Done: -2129.29487686 Eh
Zero-point correction 0.276133 Eh
Thermal correction to Energy 0.297609 Eh
Thermal correction to Enthalpy 0.298553 Eh
Thermal correction to Gibbs Free Energy 0.223025 Eh
Sum of electronic and zero-point Energies -2129.018743 Eh
Sum of electronic and thermal Energies -2128.997268 Eh
Sum of electronic and thermal Enthalpies -2128.996323 Eh
Sum of electronic and thermal Free Energies -2129.071852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 10.7164 -1.5394 11.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5787 -148.8170 -141.9203 25.2707 -5.5990 -1.2783

JOB |

Energies

Energy Value Units
SCF Done: -2129.29487686 Eh

Energy Value Units
HF -2129.2948769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 10.7164 -1.5394 11.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5787 -148.8170 -141.9203 25.2707 -5.5990 -1.2783

JOB |

Energies

Energy Value Units
SCF Done: -2129.29487686 Eh

Energy Value Units
HF -2129.2948769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 10.7164 -1.5394 11.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5787 -148.8170 -141.9203 25.2707 -5.5990 -1.2783

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.35773420 Eh

Energy Value Units
HF -2129.3577342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3019 10.6024 -1.5288 11.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2429 -148.4524 -141.4150 25.0079 -5.4534 -1.3681

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