GENERAL INFO

Title: dodemorph_trans_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432448
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: -837.266247053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4579 0.3768 -0.2211 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1433 -129.2787 -128.0756 -3.7018 -0.8935 -4.3862

JOB |

Energies

Energy Value Units
SCF Done: -837.266247053 Eh
Zero-point correction 0.511683 Eh
Thermal correction to Energy 0.532633 Eh
Thermal correction to Enthalpy 0.533577 Eh
Thermal correction to Gibbs Free Energy 0.463517 Eh
Sum of electronic and zero-point Energies -836.754565 Eh
Sum of electronic and thermal Energies -836.733614 Eh
Sum of electronic and thermal Enthalpies -836.732670 Eh
Sum of electronic and thermal Free Energies -836.802730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4579 0.3768 -0.2211 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1433 -129.2787 -128.0756 -3.7018 -0.8935 -4.3862

JOB |

Energies

Energy Value Units
SCF Done: -837.266247053 Eh

Energy Value Units
HF -837.2662471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4579 0.3768 -0.2211 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1433 -129.2787 -128.0756 -3.7018 -0.8935 -4.3862

JOB |

Energies

Energy Value Units
SCF Done: -837.266247053 Eh

Energy Value Units
HF -837.2662471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4579 0.3768 -0.2211 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1433 -129.2787 -128.0756 -3.7018 -0.8935 -4.3862

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.315501220 Eh

Energy Value Units
HF -837.3155012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3626 0.3619 -0.2223 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3988 -129.3193 -127.9778 -3.5444 -0.8518 -4.2255

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