GENERAL INFO

Title: tecloftalam_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402458
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

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Energies

Energy Value Units
SCF Done: -3578.55105325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 2.1066 -1.4630 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7987 -177.5019 -184.6425 -11.3231 -3.6526 -10.9284

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Energies

Energy Value Units
SCF Done: -3578.55105325 Eh
Zero-point correction 0.163479 Eh
Thermal correction to Energy 0.185985 Eh
Thermal correction to Enthalpy 0.186929 Eh
Thermal correction to Gibbs Free Energy 0.107926 Eh
Sum of electronic and zero-point Energies -3578.387574 Eh
Sum of electronic and thermal Energies -3578.365069 Eh
Sum of electronic and thermal Enthalpies -3578.364124 Eh
Sum of electronic and thermal Free Energies -3578.443127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 2.1066 -1.4630 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7987 -177.5019 -184.6425 -11.3231 -3.6526 -10.9284

JOB |

Energies

Energy Value Units
SCF Done: -3578.55105325 Eh

Energy Value Units
HF -3578.5510532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 2.1066 -1.4630 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7987 -177.5019 -184.6425 -11.3231 -3.6526 -10.9284

JOB |

Energies

Energy Value Units
SCF Done: -3578.55105325 Eh

Energy Value Units
HF -3578.5510532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 2.1066 -1.4630 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7987 -177.5019 -184.6425 -11.3231 -3.6526 -10.9284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3578.64098299 Eh

Energy Value Units
HF -3578.640983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9980 2.1169 -1.4007 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6218 -177.2553 -183.3683 -11.0817 -3.4757 -10.8720

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