GENERAL INFO

Title: bixafen_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424377
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: -2153.00200162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4531 0.7380 -0.9245 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122

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Energies

Energy Value Units
SCF Done: -2153.00200162 Eh
Zero-point correction 0.271979 Eh
Thermal correction to Energy 0.296066 Eh
Thermal correction to Enthalpy 0.297011 Eh
Thermal correction to Gibbs Free Energy 0.213963 Eh
Sum of electronic and zero-point Energies -2152.730022 Eh
Sum of electronic and thermal Energies -2152.705935 Eh
Sum of electronic and thermal Enthalpies -2152.704991 Eh
Sum of electronic and thermal Free Energies -2152.788038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4531 0.7380 -0.9245 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122

JOB |

Energies

Energy Value Units
SCF Done: -2153.00200162 Eh

Energy Value Units
HF -2153.0020016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4531 0.7380 -0.9245 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122

JOB |

Energies

Energy Value Units
SCF Done: -2153.00200162 Eh

Energy Value Units
HF -2153.0020016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4531 0.7380 -0.9245 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2153.09391559 Eh

Energy Value Units
HF -2153.0939156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2529 0.6863 -0.9652 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8814 -173.9456 -169.5390 23.7192 15.8179 5.7881

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