GENERAL INFO

Title: Novaluron_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344256
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: -2323.23344522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2602 1.1482 -2.0375 10.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9875 -196.8034 -192.3831 10.8468 -15.0869 -5.4740

JOB |

Energies

Energy Value Units
SCF Done: -2323.23344522 Eh
Zero-point correction 0.254210 Eh
Thermal correction to Energy 0.282462 Eh
Thermal correction to Enthalpy 0.283406 Eh
Thermal correction to Gibbs Free Energy 0.189346 Eh
Sum of electronic and zero-point Energies -2322.979236 Eh
Sum of electronic and thermal Energies -2322.950983 Eh
Sum of electronic and thermal Enthalpies -2322.950039 Eh
Sum of electronic and thermal Free Energies -2323.044099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2602 1.1482 -2.0375 10.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9874 -196.8034 -192.3831 10.8468 -15.0869 -5.4740

JOB |

Energies

Energy Value Units
SCF Done: -2323.23344522 Eh

Energy Value Units
HF -2323.2334452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2602 1.1482 -2.0375 10.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9874 -196.8034 -192.3831 10.8468 -15.0869 -5.4740

JOB |

Energies

Energy Value Units
SCF Done: -2323.23344522 Eh

Energy Value Units
HF -2323.2334452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2602 1.1482 -2.0375 10.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9874 -196.8034 -192.3831 10.8468 -15.0869 -5.4740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2323.36491903 Eh

Energy Value Units
HF -2323.364919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0168 1.0894 -1.9813 10.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6118 -195.6995 -190.7945 10.4596 -14.4899 -5.5154

Report data Creative Commons License
This HTML file Creative Commons License