GENERAL INFO

Title: tecloftalam_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402461
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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: -3578.55280324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 0.6167 4.1675 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7621 -178.1472 -178.9505 3.9678 -0.1412 -1.5912

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Energies

Energy Value Units
SCF Done: -3578.55280324 Eh
Zero-point correction 0.163388 Eh
Thermal correction to Energy 0.185886 Eh
Thermal correction to Enthalpy 0.186830 Eh
Thermal correction to Gibbs Free Energy 0.108541 Eh
Sum of electronic and zero-point Energies -3578.389415 Eh
Sum of electronic and thermal Energies -3578.366918 Eh
Sum of electronic and thermal Enthalpies -3578.365973 Eh
Sum of electronic and thermal Free Energies -3578.444262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 0.6167 4.1675 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7621 -178.1472 -178.9505 3.9678 -0.1412 -1.5911

JOB |

Energies

Energy Value Units
SCF Done: -3578.55280324 Eh

Energy Value Units
HF -3578.5528032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 0.6167 4.1675 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7621 -178.1472 -178.9505 3.9678 -0.1412 -1.5911

JOB |

Energies

Energy Value Units
SCF Done: -3578.55280324 Eh

Energy Value Units
HF -3578.5528032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 0.6167 4.1675 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7621 -178.1472 -178.9505 3.9678 -0.1412 -1.5911

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3578.64260319 Eh

Energy Value Units
HF -3578.6426032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0827 0.6593 4.0398 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7684 -177.7970 -178.1888 3.7630 0.3154 -1.6485

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