GENERAL INFO

Title: bixafen_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250331
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2153.00979512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7792 -0.0966 -0.6337 4.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6615 -182.9895 -169.7085 16.0091 16.4632 3.9498

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Energies

Energy Value Units
SCF Done: -2153.00979512 Eh
Zero-point correction 0.272252 Eh
Thermal correction to Energy 0.296180 Eh
Thermal correction to Enthalpy 0.297124 Eh
Thermal correction to Gibbs Free Energy 0.215091 Eh
Sum of electronic and zero-point Energies -2152.737543 Eh
Sum of electronic and thermal Energies -2152.713615 Eh
Sum of electronic and thermal Enthalpies -2152.712671 Eh
Sum of electronic and thermal Free Energies -2152.794704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7792 -0.0966 -0.6337 4.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6615 -182.9894 -169.7084 16.0091 16.4632 3.9498

JOB |

Energies

Energy Value Units
SCF Done: -2153.00979512 Eh

Energy Value Units
HF -2153.0097951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7792 -0.0966 -0.6337 4.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6615 -182.9895 -169.7085 16.0091 16.4632 3.9498

JOB |

Energies

Energy Value Units
SCF Done: -2153.00979512 Eh

Energy Value Units
HF -2153.0097951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7792 -0.0966 -0.6337 4.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6615 -182.9895 -169.7085 16.0091 16.4632 3.9498

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.10204639 Eh

Energy Value Units
HF -2153.1020464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5705 -0.1062 -0.6654 4.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1478 -182.4698 -169.0213 15.6445 16.0424 3.5884

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