GENERAL INFO

Title: spiroxamine_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431856
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
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: -912.519802767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.8554 2.5695 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1908 -139.9738 -135.7016 -2.0105 -6.0248 2.3696

JOB |

Energies

Energy Value Units
SCF Done: -912.519802767 Eh
Zero-point correction 0.512870 Eh
Thermal correction to Energy 0.535891 Eh
Thermal correction to Enthalpy 0.536835 Eh
Thermal correction to Gibbs Free Energy 0.461230 Eh
Sum of electronic and zero-point Energies -912.006932 Eh
Sum of electronic and thermal Energies -911.983911 Eh
Sum of electronic and thermal Enthalpies -911.982967 Eh
Sum of electronic and thermal Free Energies -912.058573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.8554 2.5695 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1908 -139.9738 -135.7016 -2.0105 -6.0248 2.3696

JOB |

Energies

Energy Value Units
SCF Done: -912.519802767 Eh

Energy Value Units
HF -912.5198028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.8554 2.5695 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1908 -139.9738 -135.7016 -2.0105 -6.0248 2.3696

JOB |

Energies

Energy Value Units
SCF Done: -912.519802767 Eh

Energy Value Units
HF -912.5198028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.8554 2.5695 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1908 -139.9738 -135.7016 -2.0105 -6.0248 2.3696

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.575116181 Eh

Energy Value Units
HF -912.5751162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5034 -0.8272 2.4730 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3006 -139.8070 -135.6264 -1.7814 -5.7468 2.2334

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