GENERAL INFO

Title: bixafen_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424379
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: -2153.00903520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3437 -4.0768 -2.2398 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5099 -165.5010 -166.1865 10.6942 15.4169 -4.2704

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Energies

Energy Value Units
SCF Done: -2153.00903520 Eh
Zero-point correction 0.271881 Eh
Thermal correction to Energy 0.295812 Eh
Thermal correction to Enthalpy 0.296756 Eh
Thermal correction to Gibbs Free Energy 0.215551 Eh
Sum of electronic and zero-point Energies -2152.737154 Eh
Sum of electronic and thermal Energies -2152.713223 Eh
Sum of electronic and thermal Enthalpies -2152.712279 Eh
Sum of electronic and thermal Free Energies -2152.793484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3437 -4.0768 -2.2398 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5099 -165.5010 -166.1865 10.6942 15.4169 -4.2704

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903520 Eh

Energy Value Units
HF -2153.0090352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3437 -4.0768 -2.2398 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5099 -165.5010 -166.1865 10.6942 15.4169 -4.2704

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903520 Eh

Energy Value Units
HF -2153.0090352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3437 -4.0768 -2.2398 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5099 -165.5010 -166.1865 10.6942 15.4169 -4.2704

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2153.10108002 Eh

Energy Value Units
HF -2153.10108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1459 -4.0601 -2.1284 6.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7525 -165.0428 -165.6955 10.5892 15.3453 -4.1444

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