GENERAL INFO

Title: Spiropidion_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347144
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H27ClN2O5
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

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Energies

Energy Value Units
SCF Done: -1762.76977888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4285 6.5291 0.6184 9.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4917 -182.7726 -171.5304 15.7900 -0.9548 -0.5955

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Energies

Energy Value Units
SCF Done: -1762.76977888 Eh
Zero-point correction 0.457797 Eh
Thermal correction to Energy 0.487441 Eh
Thermal correction to Enthalpy 0.488385 Eh
Thermal correction to Gibbs Free Energy 0.395248 Eh
Sum of electronic and zero-point Energies -1762.311982 Eh
Sum of electronic and thermal Energies -1762.282338 Eh
Sum of electronic and thermal Enthalpies -1762.281394 Eh
Sum of electronic and thermal Free Energies -1762.374531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4285 6.5291 0.6184 9.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4916 -182.7726 -171.5304 15.7900 -0.9548 -0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1762.76977888 Eh

Energy Value Units
HF -1762.7697789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4285 6.5291 0.6184 9.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4917 -182.7726 -171.5304 15.7900 -0.9548 -0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1762.76977888 Eh

Energy Value Units
HF -1762.7697789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4285 6.5291 0.6184 9.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4917 -182.7726 -171.5304 15.7900 -0.9548 -0.5955

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1762.86167369 Eh

Energy Value Units
HF -1762.8616737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4554 6.4723 0.7241 9.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7670 -182.3543 -171.4855 15.5649 -0.8625 -0.3947

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