GENERAL INFO

Title: Novaluron_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344257
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H9ClF8N2O4
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: -2323.23310227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2293 -1.3610 -2.2148 10.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2994 -201.3816 -185.7508 7.3325 -19.9313 0.0894

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Energies

Energy Value Units
SCF Done: -2323.23310227 Eh
Zero-point correction 0.254133 Eh
Thermal correction to Energy 0.282458 Eh
Thermal correction to Enthalpy 0.283403 Eh
Thermal correction to Gibbs Free Energy 0.188778 Eh
Sum of electronic and zero-point Energies -2322.978969 Eh
Sum of electronic and thermal Energies -2322.950644 Eh
Sum of electronic and thermal Enthalpies -2322.949700 Eh
Sum of electronic and thermal Free Energies -2323.044324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2293 -1.3609 -2.2148 10.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2994 -201.3816 -185.7508 7.3324 -19.9313 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -2323.23310227 Eh

Energy Value Units
HF -2323.2331023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2293 -1.3609 -2.2148 10.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2994 -201.3816 -185.7508 7.3325 -19.9313 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -2323.23310227 Eh

Energy Value Units
HF -2323.2331023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2293 -1.3610 -2.2148 10.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2994 -201.3816 -185.7508 7.3325 -19.9313 0.0895

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2323.36454399 Eh

Energy Value Units
HF -2323.364544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9706 -1.3327 -2.1193 10.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8511 -199.9923 -184.4706 7.0866 -19.2189 -0.3492

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