GENERAL INFO

Title: cinmethylin_CONF115_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375312
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: -852.316261366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 -0.2230 -3.6545 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5648 -115.3767 -124.8957 1.0472 5.1965 4.2745

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Energies

Energy Value Units
SCF Done: -852.316261366 Eh
Zero-point correction 0.404179 Eh
Thermal correction to Energy 0.423823 Eh
Thermal correction to Enthalpy 0.424767 Eh
Thermal correction to Gibbs Free Energy 0.355884 Eh
Sum of electronic and zero-point Energies -851.912082 Eh
Sum of electronic and thermal Energies -851.892439 Eh
Sum of electronic and thermal Enthalpies -851.891495 Eh
Sum of electronic and thermal Free Energies -851.960377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 -0.2230 -3.6545 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5648 -115.3767 -124.8957 1.0472 5.1965 4.2745

JOB |

Energies

Energy Value Units
SCF Done: -852.316261366 Eh

Energy Value Units
HF -852.3162614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 -0.2230 -3.6545 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5648 -115.3767 -124.8957 1.0472 5.1965 4.2745

JOB |

Energies

Energy Value Units
SCF Done: -852.316261366 Eh

Energy Value Units
HF -852.3162614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 -0.2230 -3.6545 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5648 -115.3767 -124.8957 1.0472 5.1965 4.2745

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.370462372 Eh

Energy Value Units
HF -852.3704624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2271 -0.2035 -3.4940 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9120 -115.5661 -124.7432 1.0833 5.0261 4.1198

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