GENERAL INFO

Title: dodemorph_trans_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432447
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: -837.266032758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3310 0.0006 -0.3993 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3136 -124.2890 -131.4978 0.8617 2.0384 -1.0198

JOB |

Energies

Energy Value Units
SCF Done: -837.266032758 Eh
Zero-point correction 0.511963 Eh
Thermal correction to Energy 0.532867 Eh
Thermal correction to Enthalpy 0.533811 Eh
Thermal correction to Gibbs Free Energy 0.462975 Eh
Sum of electronic and zero-point Energies -836.754070 Eh
Sum of electronic and thermal Energies -836.733166 Eh
Sum of electronic and thermal Enthalpies -836.732222 Eh
Sum of electronic and thermal Free Energies -836.803058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3310 0.0006 -0.3993 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3136 -124.2890 -131.4978 0.8617 2.0384 -1.0198

JOB |

Energies

Energy Value Units
SCF Done: -837.266032758 Eh

Energy Value Units
HF -837.2660328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3310 0.0006 -0.3993 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3136 -124.2890 -131.4979 0.8617 2.0384 -1.0198

JOB |

Energies

Energy Value Units
SCF Done: -837.266032758 Eh

Energy Value Units
HF -837.2660328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3310 0.0006 -0.3993 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3136 -124.2890 -131.4979 0.8617 2.0384 -1.0198

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.315468171 Eh

Energy Value Units
HF -837.3154682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2384 -0.0099 -0.3827 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4822 -124.4848 -131.3152 0.7637 1.9802 -0.9828

Report data Creative Commons License
This HTML file Creative Commons License