GENERAL INFO

Title: tecloftalam_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402462
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: -3578.54916948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 3.3862 -5.1521 6.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5721 -167.2222 -177.5329 10.3358 -13.8745 1.2052

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Energies

Energy Value Units
SCF Done: -3578.54916948 Eh
Zero-point correction 0.163185 Eh
Thermal correction to Energy 0.185835 Eh
Thermal correction to Enthalpy 0.186779 Eh
Thermal correction to Gibbs Free Energy 0.107663 Eh
Sum of electronic and zero-point Energies -3578.385985 Eh
Sum of electronic and thermal Energies -3578.363335 Eh
Sum of electronic and thermal Enthalpies -3578.362391 Eh
Sum of electronic and thermal Free Energies -3578.441506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 3.3862 -5.1521 6.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5721 -167.2222 -177.5329 10.3358 -13.8745 1.2052

JOB |

Energies

Energy Value Units
SCF Done: -3578.54916948 Eh

Energy Value Units
HF -3578.5491695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 3.3862 -5.1521 6.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5721 -167.2222 -177.5329 10.3358 -13.8745 1.2052

JOB |

Energies

Energy Value Units
SCF Done: -3578.54916948 Eh

Energy Value Units
HF -3578.5491695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 3.3862 -5.1521 6.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5721 -167.2222 -177.5329 10.3358 -13.8745 1.2052

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.63894235 Eh

Energy Value Units
HF -3578.6389423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7166 3.2802 -5.0645 6.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3171 -167.0749 -176.4104 10.1114 -13.9881 1.4353

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