GENERAL INFO

Title: zoxamide_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397200
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: -2129.29512017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4593 -8.5058 -6.3417 11.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6725 -145.0699 -144.5794 -22.7167 -15.1001 -2.4460

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Energies

Energy Value Units
SCF Done: -2129.29512017 Eh
Zero-point correction 0.276678 Eh
Thermal correction to Energy 0.297973 Eh
Thermal correction to Enthalpy 0.298917 Eh
Thermal correction to Gibbs Free Energy 0.224641 Eh
Sum of electronic and zero-point Energies -2129.018443 Eh
Sum of electronic and thermal Energies -2128.997147 Eh
Sum of electronic and thermal Enthalpies -2128.996203 Eh
Sum of electronic and thermal Free Energies -2129.070479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4593 -8.5058 -6.3417 11.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6725 -145.0699 -144.5794 -22.7167 -15.1001 -2.4460

JOB |

Energies

Energy Value Units
SCF Done: -2129.29512017 Eh

Energy Value Units
HF -2129.2951202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4593 -8.5058 -6.3417 11.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6725 -145.0699 -144.5794 -22.7167 -15.1001 -2.4460

JOB |

Energies

Energy Value Units
SCF Done: -2129.29512017 Eh

Energy Value Units
HF -2129.2951202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4593 -8.5058 -6.3417 11.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6725 -145.0699 -144.5794 -22.7167 -15.1001 -2.4460

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.35802011 Eh

Energy Value Units
HF -2129.3580201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4372 -8.4480 -6.2774 11.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3723 -144.8482 -143.9597 -22.3909 -14.9945 -2.4074

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