GENERAL INFO

Title: zoxamide_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397198
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: -2129.29429418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 5.4109 7.9460 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0010 -145.0778 -143.6360 -4.5535 -25.8161 1.2556

JOB |

Energies

Energy Value Units
SCF Done: -2129.29429418 Eh
Zero-point correction 0.276368 Eh
Thermal correction to Energy 0.297743 Eh
Thermal correction to Enthalpy 0.298687 Eh
Thermal correction to Gibbs Free Energy 0.223691 Eh
Sum of electronic and zero-point Energies -2129.017926 Eh
Sum of electronic and thermal Energies -2128.996551 Eh
Sum of electronic and thermal Enthalpies -2128.995607 Eh
Sum of electronic and thermal Free Energies -2129.070603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 5.4109 7.9460 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0010 -145.0777 -143.6360 -4.5535 -25.8161 1.2556

JOB |

Energies

Energy Value Units
SCF Done: -2129.29429418 Eh

Energy Value Units
HF -2129.2942942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 5.4109 7.9460 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0010 -145.0778 -143.6360 -4.5535 -25.8161 1.2556

JOB |

Energies

Energy Value Units
SCF Done: -2129.29429418 Eh

Energy Value Units
HF -2129.2942942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 5.4109 7.9460 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0010 -145.0778 -143.6360 -4.5535 -25.8161 1.2556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.35714994 Eh

Energy Value Units
HF -2129.3571499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5115 5.3496 7.8478 9.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9373 -144.8340 -143.0172 -4.5274 -25.4561 1.3400

Report data Creative Commons License
This HTML file Creative Commons License