GENERAL INFO

Title: spiroxamine_CONF263_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431863
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: -912.527244767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 0.5620 -0.3224 1.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1897 -141.8319 -136.3918 2.5613 2.0291 -0.4546

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Energies

Energy Value Units
SCF Done: -912.527244767 Eh
Zero-point correction 0.511565 Eh
Thermal correction to Energy 0.535201 Eh
Thermal correction to Enthalpy 0.536146 Eh
Thermal correction to Gibbs Free Energy 0.457294 Eh
Sum of electronic and zero-point Energies -912.015679 Eh
Sum of electronic and thermal Energies -911.992043 Eh
Sum of electronic and thermal Enthalpies -911.991099 Eh
Sum of electronic and thermal Free Energies -912.069951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 0.5620 -0.3224 1.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1897 -141.8319 -136.3918 2.5613 2.0291 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -912.527244767 Eh

Energy Value Units
HF -912.5272448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 0.5620 -0.3224 1.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1897 -141.8319 -136.3918 2.5613 2.0291 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -912.527244767 Eh

Energy Value Units
HF -912.5272448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 0.5620 -0.3224 1.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1897 -141.8319 -136.3918 2.5613 2.0291 -0.4546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.582936284 Eh

Energy Value Units
HF -912.5829363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4136 0.5458 -0.3058 1.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5721 -141.5053 -136.2921 2.2250 1.9772 -0.4234

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