GENERAL INFO

Title: cinmethylin_CONF138_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266177
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H26O2
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: -852.315539464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -0.8772 4.5654 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1827 -122.4827 -119.4683 -2.2507 -1.7446 -0.3527

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Energies

Energy Value Units
SCF Done: -852.315539464 Eh
Zero-point correction 0.403964 Eh
Thermal correction to Energy 0.423647 Eh
Thermal correction to Enthalpy 0.424591 Eh
Thermal correction to Gibbs Free Energy 0.355483 Eh
Sum of electronic and zero-point Energies -851.911576 Eh
Sum of electronic and thermal Energies -851.891893 Eh
Sum of electronic and thermal Enthalpies -851.890948 Eh
Sum of electronic and thermal Free Energies -851.960057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -0.8772 4.5654 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1827 -122.4827 -119.4683 -2.2507 -1.7446 -0.3527

JOB |

Energies

Energy Value Units
SCF Done: -852.315539464 Eh

Energy Value Units
HF -852.3155395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -0.8772 4.5654 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1827 -122.4827 -119.4683 -2.2507 -1.7446 -0.3527

JOB |

Energies

Energy Value Units
SCF Done: -852.315539464 Eh

Energy Value Units
HF -852.3155395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -0.8772 4.5654 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1827 -122.4827 -119.4683 -2.2507 -1.7446 -0.3527

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.369827671 Eh

Energy Value Units
HF -852.3698277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0013 -0.8305 4.4013 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4326 -122.4364 -119.5007 -2.2036 -1.4863 -0.3400

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