GENERAL INFO

Title: Spirodiclofen_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347172
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H24Cl2O4
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: -2036.46686872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0816 8.2007 1.3187 8.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9687 -189.3895 -174.7521 -5.6373 -1.5154 2.0896

JOB |

Energies

Energy Value Units
SCF Done: -2036.46686872 Eh
Zero-point correction 0.411662 Eh
Thermal correction to Energy 0.437831 Eh
Thermal correction to Enthalpy 0.438775 Eh
Thermal correction to Gibbs Free Energy 0.353967 Eh
Sum of electronic and zero-point Energies -2036.055207 Eh
Sum of electronic and thermal Energies -2036.029038 Eh
Sum of electronic and thermal Enthalpies -2036.028093 Eh
Sum of electronic and thermal Free Energies -2036.112902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0816 8.2007 1.3187 8.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9687 -189.3895 -174.7521 -5.6373 -1.5154 2.0896

JOB |

Energies

Energy Value Units
SCF Done: -2036.46686872 Eh

Energy Value Units
HF -2036.4668687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0816 8.2007 1.3187 8.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9687 -189.3895 -174.7521 -5.6373 -1.5154 2.0896

JOB |

Energies

Energy Value Units
SCF Done: -2036.46686872 Eh

Energy Value Units
HF -2036.4668687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0816 8.2007 1.3187 8.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9687 -189.3895 -174.7521 -5.6373 -1.5154 2.0896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2036.55149074 Eh

Energy Value Units
HF -2036.5514907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1429 8.1122 1.3838 8.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6766 -188.5860 -174.4384 -5.4457 -1.4467 2.0396

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