GENERAL INFO

Title: dodemorph_cis_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432460
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: -837.266340882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 0.4113 -0.4773 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7604 -131.4444 -126.1400 0.9756 4.2307 -3.2004

JOB |

Energies

Energy Value Units
SCF Done: -837.266340882 Eh
Zero-point correction 0.511593 Eh
Thermal correction to Energy 0.532614 Eh
Thermal correction to Enthalpy 0.533559 Eh
Thermal correction to Gibbs Free Energy 0.463097 Eh
Sum of electronic and zero-point Energies -836.754747 Eh
Sum of electronic and thermal Energies -836.733727 Eh
Sum of electronic and thermal Enthalpies -836.732782 Eh
Sum of electronic and thermal Free Energies -836.803244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 0.4113 -0.4773 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7604 -131.4444 -126.1400 0.9756 4.2307 -3.2004

JOB |

Energies

Energy Value Units
SCF Done: -837.266340882 Eh

Energy Value Units
HF -837.2663409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 0.4113 -0.4773 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7604 -131.4444 -126.1400 0.9756 4.2307 -3.2004

JOB |

Energies

Energy Value Units
SCF Done: -837.266340882 Eh

Energy Value Units
HF -837.2663409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 0.4113 -0.4773 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7604 -131.4444 -126.1400 0.9756 4.2307 -3.2004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.315823751 Eh

Energy Value Units
HF -837.3158238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2124 0.3992 -0.4561 2.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1018 -131.3577 -126.2054 1.0017 4.0337 -3.0749

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