GENERAL INFO

Title: spiroxamine_CONF663_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431861
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: -912.526978669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -0.1769 -0.0883 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0878 -142.1442 -133.6345 2.9798 0.2155 0.6050

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Energies

Energy Value Units
SCF Done: -912.526978669 Eh
Zero-point correction 0.511650 Eh
Thermal correction to Energy 0.535122 Eh
Thermal correction to Enthalpy 0.536066 Eh
Thermal correction to Gibbs Free Energy 0.457542 Eh
Sum of electronic and zero-point Energies -912.015328 Eh
Sum of electronic and thermal Energies -911.991857 Eh
Sum of electronic and thermal Enthalpies -911.990913 Eh
Sum of electronic and thermal Free Energies -912.069437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -0.1769 -0.0883 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0878 -142.1442 -133.6345 2.9798 0.2155 0.6050

JOB |

Energies

Energy Value Units
SCF Done: -912.526978669 Eh

Energy Value Units
HF -912.5269787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -0.1769 -0.0883 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0878 -142.1442 -133.6345 2.9798 0.2155 0.6050

JOB |

Energies

Energy Value Units
SCF Done: -912.526978669 Eh

Energy Value Units
HF -912.5269787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -0.1769 -0.0883 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0878 -142.1442 -133.6345 2.9798 0.2155 0.6050

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.582798942 Eh

Energy Value Units
HF -912.5827989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0257 -0.1778 -0.0877 2.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4947 -141.8041 -133.6417 2.6716 0.1970 0.6462

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