GENERAL INFO

Title: dodemorph_trans_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465054
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -837.739770088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5340 -0.8864 -0.5477 5.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5332 -115.2528 -121.2438 0.4162 2.0560 -1.5038

JOB |

Energies

Energy Value Units
SCF Done: -837.739770088 Eh
Zero-point correction 0.528179 Eh
Thermal correction to Energy 0.549130 Eh
Thermal correction to Enthalpy 0.550074 Eh
Thermal correction to Gibbs Free Energy 0.478986 Eh
Sum of electronic and zero-point Energies -837.211591 Eh
Sum of electronic and thermal Energies -837.190640 Eh
Sum of electronic and thermal Enthalpies -837.189696 Eh
Sum of electronic and thermal Free Energies -837.260784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5341 -0.8864 -0.5477 5.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5332 -115.2528 -121.2438 0.4162 2.0560 -1.5038

JOB |

Energies

Energy Value Units
SCF Done: -837.739770088 Eh

Energy Value Units
HF -837.7397701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5340 -0.8864 -0.5477 5.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5332 -115.2528 -121.2438 0.4162 2.0560 -1.5038

JOB |

Energies

Energy Value Units
SCF Done: -837.739770088 Eh

Energy Value Units
HF -837.7397701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5340 -0.8864 -0.5477 5.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5332 -115.2528 -121.2438 0.4162 2.0560 -1.5038

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.789475032 Eh

Energy Value Units
HF -837.789475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6418 -0.9103 -0.5635 5.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4198 -115.2636 -121.0300 0.2500 1.9861 -1.4671

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