GENERAL INFO

Title: dodemorph_trans_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432449
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: -837.267745381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3227 0.0658 -0.7698 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3788 -133.1643 -125.6703 3.8492 -5.0171 0.5410

JOB |

Energies

Energy Value Units
SCF Done: -837.267745381 Eh
Zero-point correction 0.511613 Eh
Thermal correction to Energy 0.532605 Eh
Thermal correction to Enthalpy 0.533549 Eh
Thermal correction to Gibbs Free Energy 0.462049 Eh
Sum of electronic and zero-point Energies -836.756132 Eh
Sum of electronic and thermal Energies -836.735141 Eh
Sum of electronic and thermal Enthalpies -836.734197 Eh
Sum of electronic and thermal Free Energies -836.805696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3227 0.0658 -0.7698 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3788 -133.1643 -125.6703 3.8492 -5.0171 0.5410

JOB |

Energies

Energy Value Units
SCF Done: -837.267745381 Eh

Energy Value Units
HF -837.2677454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3227 0.0658 -0.7698 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3788 -133.1643 -125.6703 3.8492 -5.0171 0.5410

JOB |

Energies

Energy Value Units
SCF Done: -837.267745381 Eh

Energy Value Units
HF -837.2677454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3227 0.0658 -0.7698 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3788 -133.1643 -125.6703 3.8492 -5.0171 0.5410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.317122670 Eh

Energy Value Units
HF -837.3171227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2368 0.0524 -0.7326 2.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7244 -133.0173 -125.7013 3.6532 -4.7147 0.4837

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