GENERAL INFO

Title: dodemorph_cis_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432461
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: -837.267543773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 0.1898 -0.4976 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8555 -130.6860 -126.9482 4.3507 -1.0479 -3.8725

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Energies

Energy Value Units
SCF Done: -837.267543773 Eh
Zero-point correction 0.511828 Eh
Thermal correction to Energy 0.532781 Eh
Thermal correction to Enthalpy 0.533725 Eh
Thermal correction to Gibbs Free Energy 0.463326 Eh
Sum of electronic and zero-point Energies -836.755716 Eh
Sum of electronic and thermal Energies -836.734763 Eh
Sum of electronic and thermal Enthalpies -836.733819 Eh
Sum of electronic and thermal Free Energies -836.804218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3179 0.1898 -0.4976 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8555 -130.6860 -126.9482 4.3507 -1.0479 -3.8725

JOB |

Energies

Energy Value Units
SCF Done: -837.267543773 Eh

Energy Value Units
HF -837.2675438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 0.1898 -0.4976 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8555 -130.6860 -126.9482 4.3507 -1.0479 -3.8725

JOB |

Energies

Energy Value Units
SCF Done: -837.267543773 Eh

Energy Value Units
HF -837.2675438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 0.1898 -0.4976 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8555 -130.6860 -126.9482 4.3507 -1.0479 -3.8725

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.316890456 Eh

Energy Value Units
HF -837.3168905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2299 0.1859 -0.4781 2.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2423 -130.6129 -126.9391 4.1440 -0.9629 -3.7162

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