GENERAL INFO

Title: dodemorph_cis_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432465
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: -837.278052639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1070 0.3812 -0.4527 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5166 -131.1233 -126.7301 0.8356 3.9663 -2.8187

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Energies

Energy Value Units
SCF Done: -837.278052639 Eh
Zero-point correction 0.511467 Eh
Thermal correction to Energy 0.532522 Eh
Thermal correction to Enthalpy 0.533467 Eh
Thermal correction to Gibbs Free Energy 0.463008 Eh
Sum of electronic and zero-point Energies -836.766586 Eh
Sum of electronic and thermal Energies -836.745530 Eh
Sum of electronic and thermal Enthalpies -836.744586 Eh
Sum of electronic and thermal Free Energies -836.815044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1070 0.3812 -0.4527 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5166 -131.1233 -126.7301 0.8356 3.9663 -2.8187

JOB |

Energies

Energy Value Units
SCF Done: -837.278052639 Eh

Energy Value Units
HF -837.2780526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1070 0.3812 -0.4527 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5166 -131.1233 -126.7301 0.8356 3.9663 -2.8187

JOB |

Energies

Energy Value Units
SCF Done: -837.278052639 Eh

Energy Value Units
HF -837.2780526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1070 0.3812 -0.4527 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5166 -131.1233 -126.7301 0.8356 3.9663 -2.8187

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -837.327740031 Eh

Energy Value Units
HF -837.32774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0295 0.3706 -0.4312 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8302 -131.0457 -126.7796 0.8597 3.7636 -2.6951

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