GENERAL INFO

Title: cinmethylin_CONF140_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375311
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: -852.315338070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8434 -2.2539 -4.0869 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4863 -120.8710 -120.3595 2.0187 -2.6977 1.0532

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Energies

Energy Value Units
SCF Done: -852.315338070 Eh
Zero-point correction 0.404061 Eh
Thermal correction to Energy 0.423716 Eh
Thermal correction to Enthalpy 0.424661 Eh
Thermal correction to Gibbs Free Energy 0.355581 Eh
Sum of electronic and zero-point Energies -851.911277 Eh
Sum of electronic and thermal Energies -851.891622 Eh
Sum of electronic and thermal Enthalpies -851.890677 Eh
Sum of electronic and thermal Free Energies -851.959757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8434 -2.2539 -4.0869 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4863 -120.8710 -120.3595 2.0187 -2.6977 1.0532

JOB |

Energies

Energy Value Units
SCF Done: -852.315338070 Eh

Energy Value Units
HF -852.3153381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8434 -2.2539 -4.0869 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4863 -120.8710 -120.3595 2.0187 -2.6977 1.0532

JOB |

Energies

Energy Value Units
SCF Done: -852.315338070 Eh

Energy Value Units
HF -852.3153381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8434 -2.2539 -4.0869 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4863 -120.8710 -120.3595 2.0187 -2.6977 1.0532

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.369643898 Eh

Energy Value Units
HF -852.3696439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8485 -2.1698 -3.9420 4.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8475 -120.8674 -120.3308 2.0221 -2.5005 0.9692

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