GENERAL INFO

Title: dodemorph_trans_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466083
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H36NO
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: 1 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: -837.744744561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5248 -0.9433 -0.6542 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2543 -114.3992 -120.9823 -0.0484 1.9866 -1.4800

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Energies

Energy Value Units
SCF Done: -837.744744561 Eh
Zero-point correction 0.529000 Eh
Thermal correction to Energy 0.549649 Eh
Thermal correction to Enthalpy 0.550593 Eh
Thermal correction to Gibbs Free Energy 0.481224 Eh
Sum of electronic and zero-point Energies -837.215744 Eh
Sum of electronic and thermal Energies -837.195095 Eh
Sum of electronic and thermal Enthalpies -837.194151 Eh
Sum of electronic and thermal Free Energies -837.263521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5248 -0.9433 -0.6542 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2544 -114.3992 -120.9823 -0.0484 1.9866 -1.4800

JOB |

Energies

Energy Value Units
SCF Done: -837.744744561 Eh

Energy Value Units
HF -837.7447446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5249 -0.9433 -0.6542 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2543 -114.3992 -120.9823 -0.0484 1.9866 -1.4800

JOB |

Energies

Energy Value Units
SCF Done: -837.744744561 Eh

Energy Value Units
HF -837.7447446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5249 -0.9433 -0.6542 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2543 -114.3992 -120.9823 -0.0484 1.9866 -1.4800

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.794661212 Eh

Energy Value Units
HF -837.7946612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6243 -0.9607 -0.6656 5.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0365 -114.3746 -120.7532 -0.1928 1.9305 -1.4512

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