GENERAL INFO

Title: dodemorph_cis_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432463
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: -837.278577665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1309 0.2007 -0.4586 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3960 -130.9000 -127.0797 4.1083 -1.3733 -3.1571

JOB |

Energies

Energy Value Units
SCF Done: -837.278577665 Eh
Zero-point correction 0.511571 Eh
Thermal correction to Energy 0.532619 Eh
Thermal correction to Enthalpy 0.533563 Eh
Thermal correction to Gibbs Free Energy 0.462926 Eh
Sum of electronic and zero-point Energies -836.767007 Eh
Sum of electronic and thermal Energies -836.745958 Eh
Sum of electronic and thermal Enthalpies -836.745014 Eh
Sum of electronic and thermal Free Energies -836.815651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1309 0.2007 -0.4586 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3960 -130.9000 -127.0797 4.1083 -1.3733 -3.1571

JOB |

Energies

Energy Value Units
SCF Done: -837.278577665 Eh

Energy Value Units
HF -837.2785777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1309 0.2007 -0.4586 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3960 -130.9000 -127.0797 4.1083 -1.3733 -3.1571

JOB |

Energies

Energy Value Units
SCF Done: -837.278577665 Eh

Energy Value Units
HF -837.2785777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1309 0.2007 -0.4586 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3960 -130.9000 -127.0797 4.1083 -1.3733 -3.1571

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.328173809 Eh

Energy Value Units
HF -837.3281738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 0.1942 -0.4398 2.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7667 -130.8086 -127.0826 3.8967 -1.2702 -3.0181

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