GENERAL INFO

Title: spiroxamine_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431859
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -912.528005940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 0.7728 -0.5934 1.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9325 -140.9074 -136.4586 0.9356 3.5767 -0.3144

JOB |

Energies

Energy Value Units
SCF Done: -912.528005940 Eh
Zero-point correction 0.511888 Eh
Thermal correction to Energy 0.535435 Eh
Thermal correction to Enthalpy 0.536379 Eh
Thermal correction to Gibbs Free Energy 0.458474 Eh
Sum of electronic and zero-point Energies -912.016118 Eh
Sum of electronic and thermal Energies -911.992571 Eh
Sum of electronic and thermal Enthalpies -911.991627 Eh
Sum of electronic and thermal Free Energies -912.069532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 0.7728 -0.5934 1.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9325 -140.9074 -136.4586 0.9356 3.5767 -0.3144

JOB |

Energies

Energy Value Units
SCF Done: -912.528005940 Eh

Energy Value Units
HF -912.5280059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 0.7728 -0.5934 1.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9325 -140.9074 -136.4586 0.9356 3.5767 -0.3144

JOB |

Energies

Energy Value Units
SCF Done: -912.528005940 Eh

Energy Value Units
HF -912.5280059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 0.7728 -0.5934 1.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9325 -140.9074 -136.4586 0.9356 3.5767 -0.3144

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.583696198 Eh

Energy Value Units
HF -912.5836962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8416 0.7487 -0.5696 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2428 -140.6058 -136.3105 0.6613 3.4092 -0.3242

Report data Creative Commons License
This HTML file Creative Commons License