GENERAL INFO

Title: fenfuram_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424248
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.321175902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -4.6779 0.4458 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4754 -78.0265 -93.2096 -0.3870 0.0231 0.6760

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Energies

Energy Value Units
SCF Done: -669.321175902 Eh
Zero-point correction 0.205049 Eh
Thermal correction to Energy 0.217978 Eh
Thermal correction to Enthalpy 0.218922 Eh
Thermal correction to Gibbs Free Energy 0.163333 Eh
Sum of electronic and zero-point Energies -669.116127 Eh
Sum of electronic and thermal Energies -669.103198 Eh
Sum of electronic and thermal Enthalpies -669.102254 Eh
Sum of electronic and thermal Free Energies -669.157843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -4.6779 0.4458 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4754 -78.0265 -93.2096 -0.3870 0.0231 0.6760

JOB |

Energies

Energy Value Units
SCF Done: -669.321175902 Eh

Energy Value Units
HF -669.3211759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -4.6779 0.4458 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4754 -78.0265 -93.2096 -0.3870 0.0231 0.6760

JOB |

Energies

Energy Value Units
SCF Done: -669.321175902 Eh

Energy Value Units
HF -669.3211759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -4.6779 0.4458 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4754 -78.0265 -93.2096 -0.3870 0.0231 0.6760

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -669.368458330 Eh

Energy Value Units
HF -669.3684583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5464 -4.5976 0.4435 4.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2283 -78.2521 -92.7687 -0.3098 0.0470 0.6744

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