GENERAL INFO

Title: bixafen_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424380
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: -2153.00903576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3397 -4.0728 -2.2377 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5188 -165.4961 -166.1937 10.6878 15.4192 -4.2825

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Energies

Energy Value Units
SCF Done: -2153.00903576 Eh
Zero-point correction 0.271886 Eh
Thermal correction to Energy 0.295816 Eh
Thermal correction to Enthalpy 0.296761 Eh
Thermal correction to Gibbs Free Energy 0.215554 Eh
Sum of electronic and zero-point Energies -2152.737150 Eh
Sum of electronic and thermal Energies -2152.713219 Eh
Sum of electronic and thermal Enthalpies -2152.712275 Eh
Sum of electronic and thermal Free Energies -2152.793481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3397 -4.0728 -2.2377 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5188 -165.4961 -166.1937 10.6878 15.4192 -4.2825

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903576 Eh

Energy Value Units
HF -2153.0090358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3397 -4.0728 -2.2377 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5188 -165.4961 -166.1937 10.6878 15.4192 -4.2825

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903576 Eh

Energy Value Units
HF -2153.0090358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3397 -4.0728 -2.2377 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5188 -165.4961 -166.1937 10.6878 15.4192 -4.2825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.10108099 Eh

Energy Value Units
HF -2153.101081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1420 -4.0560 -2.1263 6.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7613 -165.0372 -165.7024 10.5833 15.3476 -4.1561

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