GENERAL INFO

Title: dodemorph_cis_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432466
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

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Energies

Energy Value Units
SCF Done: -837.278577454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 0.2024 -0.4591 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3849 -130.9047 -127.0834 4.1164 -1.3752 -3.1577

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Energies

Energy Value Units
SCF Done: -837.278577454 Eh
Zero-point correction 0.511581 Eh
Thermal correction to Energy 0.532625 Eh
Thermal correction to Enthalpy 0.533569 Eh
Thermal correction to Gibbs Free Energy 0.462965 Eh
Sum of electronic and zero-point Energies -836.766996 Eh
Sum of electronic and thermal Energies -836.745953 Eh
Sum of electronic and thermal Enthalpies -836.745008 Eh
Sum of electronic and thermal Free Energies -836.815613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 0.2024 -0.4591 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3849 -130.9048 -127.0834 4.1164 -1.3752 -3.1577

JOB |

Energies

Energy Value Units
SCF Done: -837.278577454 Eh

Energy Value Units
HF -837.2785775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 0.2024 -0.4591 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3849 -130.9047 -127.0834 4.1164 -1.3752 -3.1577

JOB |

Energies

Energy Value Units
SCF Done: -837.278577454 Eh

Energy Value Units
HF -837.2785775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 0.2024 -0.4591 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3849 -130.9047 -127.0834 4.1164 -1.3752 -3.1577

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -837.328172282 Eh

Energy Value Units
HF -837.3281723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0429 0.1958 -0.4404 2.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7560 -130.8133 -127.0862 3.9044 -1.2719 -3.0188

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