GENERAL INFO

Title: dodemorph_cis_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432458
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -837.267543738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 0.1887 -0.4974 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8631 -130.6821 -126.9478 4.3450 -1.0452 -3.8736

JOB |

Energies

Energy Value Units
SCF Done: -837.267543738 Eh
Zero-point correction 0.511830 Eh
Thermal correction to Energy 0.532786 Eh
Thermal correction to Enthalpy 0.533730 Eh
Thermal correction to Gibbs Free Energy 0.463305 Eh
Sum of electronic and zero-point Energies -836.755714 Eh
Sum of electronic and thermal Energies -836.734758 Eh
Sum of electronic and thermal Enthalpies -836.733814 Eh
Sum of electronic and thermal Free Energies -836.804239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 0.1887 -0.4974 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8631 -130.6821 -126.9478 4.3450 -1.0452 -3.8736

JOB |

Energies

Energy Value Units
SCF Done: -837.267543738 Eh

Energy Value Units
HF -837.2675437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 0.1887 -0.4974 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8631 -130.6821 -126.9478 4.3450 -1.0452 -3.8736

JOB |

Energies

Energy Value Units
SCF Done: -837.267543738 Eh

Energy Value Units
HF -837.2675437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 0.1887 -0.4974 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8631 -130.6821 -126.9478 4.3450 -1.0452 -3.8736

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.316892071 Eh

Energy Value Units
HF -837.3168921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2302 0.1849 -0.4779 2.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2498 -130.6091 -126.9387 4.1386 -0.9603 -3.7172

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