GENERAL INFO

Title: Novaluron_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344254
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: -2323.23338767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8734 -3.6622 0.6805 10.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6930 -201.2364 -189.1438 7.6022 -9.9657 -1.4733

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Energies

Energy Value Units
SCF Done: -2323.23338767 Eh
Zero-point correction 0.254057 Eh
Thermal correction to Energy 0.282346 Eh
Thermal correction to Enthalpy 0.283290 Eh
Thermal correction to Gibbs Free Energy 0.189050 Eh
Sum of electronic and zero-point Energies -2322.979331 Eh
Sum of electronic and thermal Energies -2322.951042 Eh
Sum of electronic and thermal Enthalpies -2322.950098 Eh
Sum of electronic and thermal Free Energies -2323.044337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8734 -3.6622 0.6805 10.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6930 -201.2364 -189.1438 7.6022 -9.9657 -1.4733

JOB |

Energies

Energy Value Units
SCF Done: -2323.23338767 Eh

Energy Value Units
HF -2323.2333877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8734 -3.6622 0.6805 10.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6930 -201.2364 -189.1438 7.6022 -9.9657 -1.4733

JOB |

Energies

Energy Value Units
SCF Done: -2323.23338767 Eh

Energy Value Units
HF -2323.2333877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8734 -3.6622 0.6805 10.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6930 -201.2364 -189.1438 7.6022 -9.9657 -1.4733

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2323.36491424 Eh

Energy Value Units
HF -2323.3649142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6455 -3.6426 0.5814 10.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6044 -199.9902 -187.7049 7.4927 -9.4280 -1.6759

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