GENERAL INFO

Title: bixafen_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424374
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
-12.3317 -1.8278 1.3365 12.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3710 -187.9092 -153.9119 -23.3834 -0.6679 17.3427

JOB |

Energies

Energy Value Units
SCF Done: -2153.00408328 Eh
Zero-point correction 0.271914 Eh
Thermal correction to Energy 0.295743 Eh
Thermal correction to Enthalpy 0.296687 Eh
Thermal correction to Gibbs Free Energy 0.216415 Eh
Sum of electronic and zero-point Energies -2152.732169 Eh
Sum of electronic and thermal Energies -2152.708341 Eh
Sum of electronic and thermal Enthalpies -2152.707396 Eh
Sum of electronic and thermal Free Energies -2152.787668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3317 -1.8278 1.3365 12.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3710 -187.9091 -153.9119 -23.3834 -0.6679 17.3427

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
-12.3317 -1.8278 1.3365 12.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3710 -187.9092 -153.9119 -23.3834 -0.6679 17.3427

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
-12.3317 -1.8278 1.3365 12.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3710 -187.9092 -153.9119 -23.3834 -0.6679 17.3427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.09569307 Eh

Energy Value Units
HF -2153.0956931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1988 -1.8582 1.3964 12.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2763 -186.5558 -153.7336 -22.5809 -0.6874 17.1396

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