GENERAL INFO

Title: bixafen_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424375
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2F3N3O
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: -2153.00408328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3301 -1.8239 1.3387 12.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028

JOB |

Energies

Energy Value Units
SCF Done: -2153.00408328 Eh
Zero-point correction 0.271924 Eh
Thermal correction to Energy 0.295747 Eh
Thermal correction to Enthalpy 0.296691 Eh
Thermal correction to Gibbs Free Energy 0.216459 Eh
Sum of electronic and zero-point Energies -2152.732159 Eh
Sum of electronic and thermal Energies -2152.708336 Eh
Sum of electronic and thermal Enthalpies -2152.707392 Eh
Sum of electronic and thermal Free Energies -2152.787625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3301 -1.8239 1.3387 12.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028

JOB |

Energies

Energy Value Units
SCF Done: -2153.00408328 Eh

Energy Value Units
HF -2153.0040833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3301 -1.8239 1.3387 12.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028

JOB |

Energies

Energy Value Units
SCF Done: -2153.00408328 Eh

Energy Value Units
HF -2153.0040833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3301 -1.8239 1.3387 12.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3867 -187.9414 -153.8697 -23.3792 -0.6805 17.3028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.09569374 Eh

Energy Value Units
HF -2153.0956937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1973 -1.8544 1.3985 12.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2916 -186.5876 -153.6921 -22.5767 -0.6995 17.1013

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