GENERAL INFO

Title: Spiropidion_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347143
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

JOB |

Energies

Energy Value Units
SCF Done: -1762.76965296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7990 3.7979 0.7083 8.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9306 -178.8922 -171.0746 18.5082 0.2532 -3.6762

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Energies

Energy Value Units
SCF Done: -1762.76965296 Eh
Zero-point correction 0.457538 Eh
Thermal correction to Energy 0.487341 Eh
Thermal correction to Enthalpy 0.488285 Eh
Thermal correction to Gibbs Free Energy 0.394182 Eh
Sum of electronic and zero-point Energies -1762.312115 Eh
Sum of electronic and thermal Energies -1762.282312 Eh
Sum of electronic and thermal Enthalpies -1762.281368 Eh
Sum of electronic and thermal Free Energies -1762.375471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7990 3.7979 0.7083 8.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9306 -178.8922 -171.0746 18.5082 0.2532 -3.6762

JOB |

Energies

Energy Value Units
SCF Done: -1762.76965296 Eh

Energy Value Units
HF -1762.769653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7990 3.7979 0.7083 8.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9306 -178.8922 -171.0746 18.5082 0.2532 -3.6762

JOB |

Energies

Energy Value Units
SCF Done: -1762.76965296 Eh

Energy Value Units
HF -1762.769653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7990 3.7979 0.7083 8.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9306 -178.8922 -171.0746 18.5082 0.2532 -3.6762

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.86177868 Eh

Energy Value Units
HF -1762.8617787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7846 3.8247 0.8254 8.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2993 -178.6326 -170.9913 17.8056 0.2363 -3.4032

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