GENERAL INFO

Title: bixafen_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424382
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: -2153.00903548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3418 -4.0746 -2.2385 6.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5145 -165.4996 -166.1886 10.6897 15.4176 -4.2760

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Energies

Energy Value Units
SCF Done: -2153.00903548 Eh
Zero-point correction 0.271883 Eh
Thermal correction to Energy 0.295814 Eh
Thermal correction to Enthalpy 0.296758 Eh
Thermal correction to Gibbs Free Energy 0.215553 Eh
Sum of electronic and zero-point Energies -2152.737152 Eh
Sum of electronic and thermal Energies -2152.713221 Eh
Sum of electronic and thermal Enthalpies -2152.712277 Eh
Sum of electronic and thermal Free Energies -2152.793483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3418 -4.0746 -2.2385 6.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5144 -165.4996 -166.1886 10.6897 15.4176 -4.2760

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903548 Eh

Energy Value Units
HF -2153.0090355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3418 -4.0746 -2.2385 6.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5145 -165.4996 -166.1886 10.6897 15.4176 -4.2760

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903548 Eh

Energy Value Units
HF -2153.0090355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3418 -4.0746 -2.2385 6.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5145 -165.4996 -166.1886 10.6897 15.4176 -4.2760

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2153.10108105 Eh

Energy Value Units
HF -2153.101081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 -4.0578 -2.1271 6.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7570 -165.0410 -165.6975 10.5851 15.3460 -4.1498

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