GENERAL INFO

Title: dodemorph_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432452
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H35NO
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: -837.280035279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 0.0050 -0.7078 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2705 -132.5053 -126.4395 3.0650 -5.1462 1.0508

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Energies

Energy Value Units
SCF Done: -837.280035279 Eh
Zero-point correction 0.511651 Eh
Thermal correction to Energy 0.532640 Eh
Thermal correction to Enthalpy 0.533584 Eh
Thermal correction to Gibbs Free Energy 0.462536 Eh
Sum of electronic and zero-point Energies -836.768384 Eh
Sum of electronic and thermal Energies -836.747395 Eh
Sum of electronic and thermal Enthalpies -836.746451 Eh
Sum of electronic and thermal Free Energies -836.817499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 0.0050 -0.7078 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2705 -132.5053 -126.4395 3.0650 -5.1462 1.0508

JOB |

Energies

Energy Value Units
SCF Done: -837.280035279 Eh

Energy Value Units
HF -837.2800353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 0.0050 -0.7078 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2705 -132.5053 -126.4395 3.0650 -5.1462 1.0508

JOB |

Energies

Energy Value Units
SCF Done: -837.280035279 Eh

Energy Value Units
HF -837.2800353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 0.0050 -0.7078 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2705 -132.5053 -126.4395 3.0650 -5.1462 1.0508

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -837.329652386 Eh

Energy Value Units
HF -837.3296524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0759 -0.0056 -0.6695 2.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5828 -132.3851 -126.4383 2.9004 -4.8224 0.9752

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